2-(<i>N</i>-Phenylacetamido)-6<i>H</i>-1,3-thiazin-6-one
Evain, Michel; Landreau, Cyrille; Deniaud, David; Reliquet, Alain; Meslin, Jean Claude; Acta Crystallographica Section E 58 (2002) o288–o289; doi:10.1107/S1600536802002726

data_2200910
_publ_section_title
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 2-(<i>N</i>-Phenylacetamido)-6<i>H</i>-1,3-thiazin-6-one
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o288
_journal_page_last               o289
_journal_paper_doi               10.1107/S1600536802002726
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H10 N2 O2 S1'
_chemical_formula_moiety         'C12 H10 N2 O2 S1'
_chemical_formula_sum            'C12 H10 N2 O2 S'
_chemical_formula_weight         246.3
_chemical_name_systematic        ' 2-N-Phenylacetamido-6H-1,3-thiazin-6-one'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.579(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0696(5)
_cell_length_b                   18.0716(9)
_cell_length_c                   10.8780(8)
_cell_measurement_reflns_used    11369
_cell_measurement_temperature    300
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      4.08
_cell_volume                     1176.54(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0385
_diffrn_reflns_av_sigmaI/netI    .0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27839
_diffrn_reflns_theta_full        32.07
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .15
_refine_diff_density_max         .33
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       .413964
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4086
_refine_ls_R_factor_all          .0741
_refine_ls_R_factor_gt           .0451
_refine_ls_shift/su_max          .0011
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + 0.001024I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          .1116
_refine_ls_wR_factor_ref         .1191
_reflns_number_gt                2758
_reflns_number_total             4086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H10 N2 O2 S1'
_cod_database_code               2200910
_cod_database_fobs_code          2200910