<i>N</i>-(Phenylsulfonyl)naphtho[2,1-<i>b</i>]furan-1-carboxamide
Shetprakash, M.; Suchetan, P. A.; Palakshamurthy, B. S.; Mahadevan, K. M.; Vaidya, V. P.; Acta Crystallographica Section E 67 (2011) o3491–; doi:10.1107/S1600536811050495

data_2232637
_publ_section_title
;
 <i>N</i>-(Phenylsulfonyl)naphtho[2,1-<i>b</i>]furan-1-carboxamide
;
_journal_coeditor_code           DS2146
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3491
_journal_paper_doi               10.1107/S1600536811050495
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H13 N O4 S'
_chemical_formula_moiety         'C19 H13 N O4 S'
_chemical_formula_sum            'C19 H13 N O4 S'
_chemical_formula_weight         351.36
_chemical_name_systematic
;
<i>N</i>-(Phenylsulfonyl)naphtho[2,1-<i>b</i>]furan-1-carboxamide
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.248(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8504(10)
_cell_length_b                   12.2166(8)
_cell_length_c                   9.7164(6)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    299(2)
_cell_measurement_theta_min      2.242
_cell_volume                     1612.48(19)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and 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  0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15289
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.379
_refine_ls_extinction_coef       0.0054(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+1.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2394
_reflns_number_total             2986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ds2146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232637
_cod_database_fobs_code          2232637