Ethyl 9-phenylsulfonylcarbazole-3-carboxylate
G. Senthil Kumar; K. Chinnakali; R. Balamurugan; A. K. Mohanakrishnan; Hoong-Kun Fun; Acta Crystallographica Section E 62 (2006) o4510–o4512; doi:10.1107/S1600536806037263

data_2210567
_publ_section_title
;
 Ethyl 9-phenylsulfonylcarbazole-3-carboxylate
;
_journal_coeditor_code           CV2121
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4510
_journal_page_last               o4512
_journal_paper_doi               10.1107/S1600536806037263
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H17 N O4 S'
_chemical_formula_moiety         'C21 H17 N O4 S'
_chemical_formula_sum            'C21 H17 N O4 S'
_chemical_formula_weight         379.42
_chemical_name_systematic
;
Ethyl 9-phenylsulfonylcarbazole-3-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                78.6850(10)
_cell_angle_beta                 87.5670(10)
_cell_angle_gamma                74.6940(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0912(2)
_cell_length_b                   9.1704(2)
_cell_length_c                   12.3718(2)
_cell_measurement_reflns_used    6119
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.48
_cell_measurement_theta_min      2.35
_cell_volume                     868.17(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27950
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.8171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0488P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4563
_reflns_number_total             5056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2121.cif
_cod_data_source_block           I
_cod_database_code               2210567
_cod_database_fobs_code          2210567