2-Acetyl-3-methyl-4<i>H</i>-1,4-benzothiazine 1-oxide
Chen, W.; Teo, S.-B.; Teoh, S.-G.; Okechuwu, R.C.; Acta Crystallographica Section C 50 (1994) 1756–1758; doi:10.1107/S0108270194001897

data_2010181
_publ_section_title
;
 2-Acetyl-3-methyl-4<i>H</i>-1,4-benzothiazine 1-oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1756
_journal_page_last               1758
_journal_paper_doi               10.1107/S0108270194001897
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H11 N O2 S'
_chemical_formula_weight         221.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 96.26(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.7630(10)
_cell_length_b                   7.7510(10)
_cell_length_c                   17.071(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1021.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2090
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '-0.204% h^-1^'
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       'thick needles'
_exptl_crystal_size_max          XX
_exptl_crystal_size_mid          XX
_exptl_crystal_size_min          <0.3
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1267
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[F^2^ + (0.02F)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1267
_reflns_number_total             1784
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1049.cif
_cod_data_source_block           hl1049_structure_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[F^2^ + (0.02F)^2^ + 1]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[F^2^ +
(0.02F)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1021.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H11 N1 O2 S1'
_cod_database_code               2010181