(±)-2-[Hydroxy(4-methoxyphenyl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one Hydrate
Kumaradhas, P.; Nirmala, K. A.; Acta Crystallographica Section C 53 (1997) 313–315; doi:10.1107/S0108270196011857

data_2005968
_publ_section_title
;(+-)-2-[Hydroxy(4-methoxyphenyl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
 Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              313
_journal_page_last               315
_journal_paper_doi               10.1107/S0108270196011857
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H15 N O3 S,H2 O '
_chemical_formula_sum            'C16 H17 N O4 S'
_chemical_formula_weight         319.37
_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'
_atom_type_scat_source           'SHELXL-93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.050(6)
_cell_length_b                   5.612(2)
_cell_length_c                   23.795(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     1571.2(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, White & Lee, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2375
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      1.345
_exptl_crystal_density_method    'flotation in xylene-CCl~4~ mixture'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2375
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.7290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.094
_reflns_number_observed          1578
_reflns_number_total             2375
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1267.cif
_cod_data_source_block           k615
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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^)+(0.0466P)^2^+0.7290P] 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^)+(0.0466P)^2^+0.7290P] 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        1571.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005968