1-(Phenylsulfonyl)-1<i>H</i>-indole-2-carbaldehyde
Pineda, Leslie W.; Ferllini, Natasha; Cabezas, Jorge A.; IUCrData 7 (2022) x220401–; doi:10.1107/S2414314622004011

data_1566848
_publ_section_title
;
 1-(Phenylsulfonyl)-1<i>H</i>-indole-2-carbaldehyde
;
_journal_coeditor_code           HB4405
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x220401
_journal_paper_doi               10.1107/S2414314622004011
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C15 H11 N O3 S'
_chemical_formula_moiety         'C15 H11 N O3 S'
_chemical_formula_sum            'C15 H11 N O3 S'
_chemical_formula_weight         285.31
_chemical_name_systematic
;
1-(Phenylsulfonyl)-1<i>H</i>-indole-2-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6886(7)
_cell_length_b                   9.2655(6)
_cell_length_c                   11.6024(7)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      23.7525
_cell_measurement_theta_min      2.7577
_cell_volume                     1315.24(14)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18696
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.76
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                1791
_reflns_number_total             3032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4405sup1.cif
_cod_data_source_block           I
_cod_database_code               1566848
_shelx_hkl_checksum              61447
_shelx_res_checksum              47744
_cod_database_fobs_code 1566848