(Phenyl)(3-phenylsulfonyl-1,2-dihydropyrrolo[1,2-<i>a</i>]quinoxalin-1-yl)methanone
Dürüst, Yaşar; Sağırlı, Akın; Fronczek, Frank R.; Acta Crystallographica Section E 67 (2011) o2859–o2860; doi:10.1107/S1600536811040335

data_2232416
_publ_section_title
;
 (Phenyl)(3-phenylsulfonyl-1,2-dihydropyrrolo[1,2-<i>a</i>]quinoxalin-1-yl)methanone
;
_journal_coeditor_code           NK2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2859
_journal_page_last               o2860
_journal_paper_doi               10.1107/S1600536811040335
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H18 N2 O3 S'
_chemical_formula_moiety         'C24 H18 N2 O3 S'
_chemical_formula_sum            'C24 H18 N2 O3 S'
_chemical_formula_weight         414.46
_chemical_name_systematic
;
(Phenyl)(3-phenylsulfonyl-1,2-dihydropyrrolo[1,2-<i>a</i>]quinoxalin-1-
yl)methanone
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 104.6190(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0915(9)
_cell_length_b                   9.9636(5)
_cell_length_c                   10.4203(5)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      4.39
_cell_volume                     1917.98(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31213
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       0.00108(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0349P)^2^+1.1954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                3543
_reflns_number_total             3621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232416
_cod_database_fobs_code          2232416