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Acta Crystallographica, Section C Temperature Or Pressure, May Be Appropriately Scaled in Content C19H20N2 S 699 C(6)-S bond length may be interpreted in terms of n References bonding between a pn orbital of the C atom and 3d AHMED, F. R., HALL, S. R., PlppY, M. E. & HUBER, C. P. orbitals of the S atom (McDowell, 1975; Hosoya, (1973). NRC Crystallographic Programs for the IBM/ 1966). Empirical calculations (Pauling, 1960) show 360 system. National Research Council, Ottawa, Canada. that the bond order of this bond is about 1.25. The ARGAY, G., K,~LM.~,N, A., KAPOR, /~. & RIB.~R, B. (1980). S-C(8) bond distance of 1.798 (9)A agrees well with Acta Cryst. B36, 363-368. the normal S-C (sp 3) distance (Talberg, 1974). CHU, S. S. C., Kou, W. W. & VAN DER HELM, D. (1978). The mean-plane calculations (Ahmed, Hall, Pippy & Acta Cryst. B34, 978-981. Huber, 1973) indicate that the S-C(6)-C(5)-N(4) CROMER, D. T. & LIBERMAN, D. (1970). J. Chem. Phys. 53, segment of the thiazine moiety is planar (Table 3) 1891-1898. within the limits of experimental error. The C(5)-N(4) CROMER, D. T. & MANN, J. B. (1968). Acta Cryst. A24, 321-324. bond distance of 1.428 (9)A is significantly shorter HOSOYA~ S. (1966). Acta Cryst. 20, 429-432. than C(9)--N(4) and C (9)-N(I) because of the smaller McDOWELL, J. J. H. (1975). Acta Cryst. B31, 2256. radius of the sp2-hybridized C (5) atom. MAIN, P., LESSINGER, L., WOOLFSON, M. M., GERMAIN, G. In the imidazole ring system N(1)-C(2)-C(3), & DECLERCQ, J. P. (1978). MULTAN. A System of 104.9(6) °, and C(2)-C(3)-N(4), 101.7(7) °, are Computer Programs for the Automatic Solution of Crystal comparable to the 102.5 ° observed in ethylenethio- Structures from X-ray Diffraction Data. Univs. of York, urea (Wheatley, 1956). England, and Louvain-la-Neuve, Belgium. The structure analysis has confirmed that this ring PAULING, L. (1960). The Nature of the Chemical Bond, p. system is imidazo[2,1-c][1,4]thiazine with the methyl 235. Ithaca: Cornell Univ. Press. group attached at carbon atom 2. SANDHU, S. S., TANDON, S. S. & SINGH, H. (1980). Indian J. Chem. 19B, 1023-1027. Intensity measurements were carried out for us at SHELDRICK, G. M. (1976). SHELX. Program for crystal Twente University of Technology by Ing G. J. Van structure determination. Univ. of Cambridge, England. Hummel and Dr Sybolt Harkema with the permission TALBERG, H. J. (1974). Acta Chem. Scand. Set. A, 28, of Dr D. Feil. One of us (MSH) is grateful to CSIR, 903-909. India, for a Junior Research Fellowship. WHEATLEY, P. J. (1956). Acta Cryst. 6, 369-377. International Union of Crystallography Acta Cryst. (1982). B38, 699-700 and (4) one figure showing the packing, either as a stereoview or as a projection. Most papers will be expected to conform to this 'typical' pattern, with additional tables and Format for Papers to be Published in figures deposited as a Supplementary Publication. Papers on more than one material, or on materials at more than one Acta Crystallographica, Section C temperature or pressure, may be appropriately scaled in content. All duplicated information within the paper will be Publication of Section C of Acta Cryst. will commence 15 deleted. A significant reduction in the resulting length of January 1983. Details of the division into three new sections papers is expected from the new format without loss of vital are given on page 1 of Volumes A38 and B38. Section C will information but with easier access to the information include all papers concerned with the straightforward presented. determination and refinement of crystal structures such as Papers submitted for consideration in Acta Cryst., Section are now published in Section B and in Crystal Structure C must hence conform with the following arrangement: Communications (CSC). The overall format of papers in The Title will consist of the name of the substance and Section C will resemble that used for Short Structural Papers the chemical formula; a qualltication such as 'Structure of (SSP) but without the present restriction on length. The ...', 'New Form of...', 'from Minas Gerais' etc. may be Introduction section, which in SSP's contains the experi- added. mental details, will be replaced by a new Introduction The Abstract will consist (preferably in the oroer given (analogous to the Preliminary Information in CSC) and an here) of the formula weight, space group, unit-cell dimensions Experimental section, the latter giving the essential experi- with an indication of accuracy (normally the estimated mental information in an abbreviated telegraphic form standard deviation in units of the last quoted decimal place similar to that used for the crystal data in the Abstract. enclosed in parentheses),* volume (A3), Z, measured and Analysis of the types of information presented in SSP's, calculated density, radiation and wavelength, linear ab- dealing with a single material at one temperature, in the first sorption coefficient, measurement temperature, the final half of 1981 shows that a typical paper includes (1) a table of value of R (see below for definition) and number of unique atomic coordinates and isotropic or equivalent isotropic thermal parameters, (2) a table of intramolecular bond distances and angles, (3) one figure showing a projection of * All primary measured and derived quantities given in the paper the molecule with thermal ellipsoids and atomic numbering must be accompanied by their e.s.d.'s. 700 INTERNATIONAL UNION OF CRYSTALLOGRAPHY reflections, source of the material, and such other infor- Acta Cryst. (1982). B38, 700 mation (especially structural) as can be conveyed in approximately 50 further words. Commission on Journals The Introduction will briefly state the reason for undertak- Chemical Formulae and Nomenclature ing the structure determination and its chemical, physical, biological or other interest. If organic, or containing Authors are reminded that chemical formulae and nomen- complicated organic ligands, a display of the structural clature in papers submitted to A cta Co,stallographica and formula of the material studied should be given, in Journal of Applied Crystallography should conform to the accordance with IUPAC convention. rules of nomenclature established by the International Union The Experimental section will give the source of the of Pure and Applied Chemistry (IUPAC), the International material, the method of measuring D,,,, the crystal shape and Union of Biochemistry (IUB) and other appropriate bodies. size, the diffractometer used, the reflections used for As far as possible the crystallographic nomenclature should measuring the lattice parameters, the systematic absences, correspond to the systematic name. A structural formula the absorption correction applied (with maximum and should generally be given for all organic and organometallic minimum values), the maximum value of 20 reached in the compounds. intensity measurements, the range of hkl measured, the All papers in A cta Co,stallographica, Section B, re- standard reflections and their intensity variation throughout porting crystal structure determinations and all Crystal Data the experiment with their overall e.s.d.'s, the number of in Journal of Applied Crystallography should include the reflections measured, the number of unique reflections, the approved name(s) of the compound(s) in the title of the paper value of Rin t (from merging equivalent reflections), the or in a footnote to the title. Any paper in A cta Crystallo- number of unobserved reflections, the criterion for recogniz- graphica, Section A, or in Journal of Applied Crystallo- ing unobserved reflections, the method used to solve the graphy dealing with the crystal physics or the properties of a structure, the use of F or F 2 magnitudes in least-squares particular material should also include the approved name of refinement, the methods of locating and refining hydrogen- the compound concerned. It is desirable that any accepted atom coordinates (if applicable and if by methods other than trivial name, trade mark, recommended International Non- least squares), the parameters refined, the final R l= Y~ '(11Fol proprietary Name (INN), United States Adopted Name - tFcID/YFol given only in the Abstract, wR {=[~ w(IF,,I (USAN) or British Pharmacopoeia Approved Name be - IFcl)2/~. WF2o]'/2}, S {=[~' w(IFol - IFcl)Z/(m - n)] ~/2} retained, but the corresponding systematic (IUPAC) name [where w is the weight, m is the number of observations, n is should be provided. For a list of available nomenclature the number of variables, F o is the observed and F~ is the sources see Acta Co'st. (1979). B35, 2827. IApproz,ed calculated value of F(hkl)], the method used to evaluate w, Names 1977 - a list of approved names for pharmaceutical the ratio of maximum least-squares shift to error in the final compounds with their corresponding systematic (IUPAC) refinement cycle, the average ratio of shift to error, the names, published for the British Pharmacopoeia Commission maximum and minimum height in the final difference Fourier - is available from Her Majesty's Stationery Office.] synthesis, the secondary-extinction value (if used), F(000), Assistance in the naming of compounds in accordance the source of atomic scattering factors and (if used) with IUPAC and IUPAC-IUB rules may be obtained from anomalous-dispersion corrections, and all computer Dr K. L. Loening, Director of Nomenclature, Chemical programs used. Abstracts Service, PO Box 3012, Columbus, Ohio 43210, The Discussion will generally include two tables [as in (1) USA; from Mr E. W. Godly, Chemical Nomenclature and (2) above] and two figures [as in (3) and (4) above]. Advisory Service (CNAS), Laboratory of the Government Additional tables and figures may be deposited. If the table of Chemist, Department of Industry, Room A-510, Cornwall bond distances and angles is very long, this will be deposited House, Stamford Street, London SE1 9NQ, England; and in and unusual values only given for publication.
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