Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate
Achyuta, Nagaraj; Kanagasabai, Somarathinam; Vinayagam, Pavunkumar; Mohanakrishnan, Arasambattu K.; Gautham, Namasivayam; Gunasekaran, Krishnasamy; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007120

data_2022839
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole
 chloroform 0.585-solvate
;
_journal_coeditor_code           HB8071
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007120
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C24 H17 Br3 N2 O6 S, 0.585C H Cl3'
_chemical_formula_moiety         'C24 H17 Br3 N2 O6 S, 0.585(C H Cl3)'
_chemical_formula_sum            'C24.58 H17.58 Br3 Cl1.75 N2 O6 S'
_chemical_formula_weight         771.02
_chemical_name_systematic
'3-(Bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1<i>H</i>-indole chloroform 0.585-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                99.448(3)
_cell_angle_beta                 110.701(3)
_cell_angle_gamma                100.696(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0987(3)
_cell_length_b                   12.2744(4)
_cell_length_c                   12.4842(5)
_cell_measurement_reflns_used    10304
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2740
_cell_measurement_theta_min      3.7730
_cell_volume                     1377.27(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32306
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.781
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0756P)^2^+3.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                5068
_reflns_number_total             5783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8071sup1.cif
_cod_data_source_block           I
_cod_database_code               2022839
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.727
_shelx_hkl_checksum              87558
_shelx_res_checksum              32886
_cod_database_fobs_code 2022839