3-Methyl-4<i>H</i>-pyrido[2,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide
Dupont, L.; Pirotte, B.; de Tullio, P.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 2064–2066; doi:10.1107/S0108270194014447

data_2004054
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 LIEGE (Belgium)
;
_publ_section_title
;
 3-Methyl-4<i>H</i>-pyrido[2,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2064
_journal_page_last               2066
_journal_paper_doi               10.1107/S0108270194014447
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Laboratory of Medicinal Chemistry, Li\`ege'
_chemical_formula_sum            'C7 H7 N3 O2 S'
_chemical_formula_weight         197.22
_chemical_name_systematic
;
 3-methyl-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.964(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2439(12)
_cell_length_b                   10.6348(9)
_cell_length_c                   14.0329(13)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.59
_cell_measurement_theta_min      18.40
_cell_volume                     1613.9(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -014
_diffrn_reflns_number            1017
_diffrn_reflns_theta_max         54.98
_diffrn_reflns_theta_min         5.75
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  .5541
_exptl_absorpt_correction_T_min  .4928
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .17
_refine_diff_density_max         .238
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       .0046(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_obs          .0284
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0397P)^2^+2.2058P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0784
_refine_ls_wR_factor_obs         .0769
_reflns_number_observed          905
_reflns_number_total             1017
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1157.cif
_cod_data_source_block           c7h7n3-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0397P)^2^+2.2058P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0397P)^2^+2.2058P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H7 N3 O2 S1'
_cod_database_code               2004054
_cod_database_fobs_code          2004054