Crystal structures of two new carbazole derivatives: ethyl 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate and 12-(benzenesulfonyl)-12<i>H</i>-quinolino[4,3-<i>b</i>]carbazole
Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; Arasambattu MohanaKrishnan, K.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022010684

data_2244214
_publ_section_title
;
 Crystal structures of two new carbazole derivatives: ethyl
 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate
 and 12-(benzenesulfonyl)-12<i>H</i>-quinolino[4,3-<i>b</i>]carbazole
;
_journal_coeditor_code           PK2671
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022010684
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C28 H21 F N2 O7 S'
_chemical_formula_moiety         'C28 H21 F N2 O7 S'
_chemical_formula_sum            'C28 H21 F N2 O7 S'
_chemical_formula_weight         548.53
_chemical_name_systematic
;Ethyl
9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate
;
_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           SHELXL-2018/3
_cell_angle_alpha                101.569(4)
_cell_angle_beta                 93.086(4)
_cell_angle_gamma                92.481(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1589(9)
_cell_length_b                   12.2053(13)
_cell_length_c                   12.9129(13)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.89
_cell_volume                     1256.0(2)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture diffractometer with Photon II detector'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       Solid
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.9577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                4176
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2671sup1.cif
_cod_data_source_block           I
_cod_database_code               2244214
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              55213
_shelx_res_checksum              19698
_cod_database_fobs_code 2244214