2-[2-(3-Chlorophenyl)-2-oxoethyl]-4-hydroxy-3-(3-methoxybenzoyl)-2<i>H</i>-1λ^6^,2-benzothiazine-1,1-dione
Siddiqui, Hamid Latif; Ahmad, Matloob; Gul, Salman; Siddiqui, Waseeq Ahmad; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o980–o981; doi:10.1107/S1600536812009014

data_2234351
_publ_section_title
;
 2-[2-(3-Chlorophenyl)-2-oxoethyl]-4-hydroxy-3-(3-methoxybenzoyl)-2<i>H</i>-1\l^6^,2-benzothiazine-1,1-dione
;
_journal_coeditor_code           PK2394
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o980
_journal_page_last               o981
_journal_paper_doi               10.1107/S1600536812009014
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H18 Cl N O6 S'
_chemical_formula_moiety         'C24 H18 Cl N O6 S'
_chemical_formula_sum            'C24 H18 Cl N O6 S'
_chemical_formula_weight         483.90
_chemical_name_systematic
;
2-[2-(3-Chlorophenyl)-2-oxoethyl]-4-hydroxy-3-(3-methoxybenzoyl)-
2<i>H</i>-1\l^6^,2-benzothiazine-1,1-dione
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.5460(15)
_cell_angle_beta                 105.3216(13)
_cell_angle_gamma                97.2383(14)
_cell_formula_units_Z            2
_cell_length_a                   10.2562(3)
_cell_length_b                   10.9602(3)
_cell_length_c                   11.3861(4)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1059.17(6)
_computing_cell_refinement       '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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8854
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                4317
_reflns_number_total             4806
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2394.cif
_cod_data_source_block           I
_cod_database_code               2234351
_cod_database_fobs_code          2234351