7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole: crystal structure and Hirshfeld analysis
Ali, Akbar; Zukerman-Schpector, Julio; Weber Paixão, Márcio; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 74 (2018) 184–188; doi:10.1107/S2056989018000889

data_2242330
_publ_section_title
;
 7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole:
 crystal structure and Hirshfeld analysis
;
_journal_coeditor_code           HB7727
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              184
_journal_page_last               188
_journal_paper_doi               10.1107/S2056989018000889
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H15 N O4 S'
_chemical_formula_moiety         'C17 H15 N O4 S'
_chemical_formula_sum            'C17 H15 N O4 S'
_chemical_formula_weight         329.36
_chemical_name_systematic
7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 112.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2673(13)
_cell_length_b                   12.5337(9)
_cell_length_c                   17.6096(15)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.17
_cell_volume                     3110.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0609P)^2^+2.5262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2784
_reflns_number_total             3198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7727sup1.cif
_cod_data_source_block           I
_cod_database_code               2242330
_cod_database_fobs_code          2242330
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              53662
_shelx_res_checksum              75261
_shelxl_version_number           2014/6