4-Methyl-7-phenylsulfonamido-2<i>H</i>-1-benzopyran-2-one
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Acta Crystallographica Section E 63 (2007) o135–o137; doi:10.1107/S1600536806051117

data_2211699
_publ_section_title
;
 4-Methyl-7-phenylsulfonamido-2<i>H</i>-1-benzopyran-2-one
;
_journal_coeditor_code           AT2173
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o135
_journal_page_last               o137
_journal_paper_doi               10.1107/S1600536806051117
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H13 N O4 S'
_chemical_formula_moiety         'C16 H13 N O4 S'
_chemical_formula_sum            'C16 H13 N O4 S'
_chemical_formula_weight         315.33
_chemical_melting_point          518
_chemical_name_systematic
;
4-Methyl-7-phenylsulfonamido-2H-1-benzopyran-2-one
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.246(5)
_cell_angle_beta                 85.316(5)
_cell_angle_gamma                70.287(4)
_cell_formula_units_Z            2
_cell_length_a                   8.040(3)
_cell_length_b                   8.193(3)
_cell_length_c                   11.656(5)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.653
_cell_volume                     717.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3735
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0566P)^2^+0.2626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1853
_reflns_number_total             2493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2173.cif
_cod_data_source_block           I
_cod_original_cell_volume        717.0(5)
_cod_database_code               2211699
_cod_database_fobs_code          2211699