4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2<i>H</i>-1,2-benzothiazine 1,1-dioxide
Gul, Salman; Siddiqui, Hamid Latif; Ahmad, Matloob; Nisar, Muhammad; Parvez, Masood; Acta Crystallographica Section E 66 (2010) o2314–o2315; doi:10.1107/S1600536810031673

data_2227700
_publ_section_title
;
 4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2<i>H</i>-1,2-benzothiazine
 1,1-dioxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2314
_journal_page_last               o2315
_journal_paper_doi               10.1107/S1600536810031673
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H21 N O7 S'
_chemical_formula_moiety         'C25 H21 N O7 S'
_chemical_formula_sum            'C25 H21 N O7 S'
_chemical_formula_weight         479.49
_chemical_name_systematic
;
4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2<i>H</i>-1,2-
benzothiazine 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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.5965(11)
_cell_angle_beta                 105.8041(14)
_cell_angle_gamma                97.6128(13)
_cell_formula_units_Z            2
_cell_length_a                   10.3169(2)
_cell_length_b                   10.6923(3)
_cell_length_c                   11.6867(3)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1071.22(5)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9164
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                4419
_reflns_number_total             4860
_reflns_threshold_expression     '(I) > 2.0 \s(I)'
_cod_data_source_file            jh2194.cif
_cod_data_source_block           I
_cod_database_code               2227700
_cod_database_fobs_code          2227700