4-Hydroxy-2-methyl-<i>N</i>-(5-methyl-1,3-thiazol-2-yl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide 1,1-Dioxide
Fabiola, G. Felcy; Pattabhi, Vasantha; Manjunatha, S. G.; Venkateshwar Rao, G.; Nagarajan, K.; Acta Crystallographica Section C 54 (1998) 2001–2003; doi:10.1107/S0108270198008452

data_2008040
_publ_section_title
;4-Hydroxy-2-methyl-<i>N</i>-(5-methyl-1,3-thiazol-2-yl)-2<i>H</i>-1,2-benzothiazine-3-carboxamide
 1,1-Dioxide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2001
_journal_page_last               2003
_journal_paper_doi               10.1107/S0108270198008452
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H13 N3 O4 S2'
_chemical_formula_weight         351.39
_chemical_name_systematic
;
4-hydroxy-2-methyl-N-(5-methyl-2-thiazole)-2H-1,2-benzothiazine-3
-carboxamide 1,1-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.680(10)
_cell_angle_beta                 88.360(10)
_cell_angle_gamma                74.880(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9960(10)
_cell_length_b                   8.1060(10)
_cell_length_c                   13.6020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     742.51(15)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3054
_diffrn_reflns_theta_max         71.93
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.517
_refine_ls_extinction_coef       0.0137(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.5140P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          2427
_reflns_number_total             2801
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1082.cif
_cod_data_source_block           meloxicam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.5140P] 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^)+(0.0447P)^2^+0.5140P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        742.5(2)
_cod_database_code               2008040