Structural, Hirshfeld and DFT studies of conjugated <i>D</i>–π–<i>A</i> carbazole chalcone crystal
Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Khairul, Wan Mohd; Arshad, Suhana; Acta Crystallographica Section E 76 (2020) 387–391; doi:10.1107/S2056989020002054

data_2243292
_publ_section_title
;
 Structural, Hirshfeld and DFT studies of conjugated
 <i>D</i>--\p--<i>A</i> carbazole chalcone crystal
;
_journal_coeditor_code           EX2028
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              387
_journal_page_last               391
_journal_paper_doi               10.1107/S2056989020002054
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C27 H18 N2 O3'
_chemical_formula_moiety         'C27 H18 N2 O3'
_chemical_formula_sum            'C27 H18 N2 O3'
_chemical_formula_weight         418.43
_chemical_name_systematic
(<i>E</i>)-3-[4-(9,9a-Dihydro-8a<i>H</i>-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.3560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9690(5)
_cell_length_b                   24.8828(15)
_cell_length_c                   8.3049(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.21
_cell_volume                     2054.13(19)
_computing_cell_refinement
;
SAINT (Bruker 2015)
;
_computing_data_collection
;
APEX2 (Bruker 2015)
;
_computing_data_reduction
;
SAINT (Bruker 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39335
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.038
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.228
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.152
_refine_ls_abs_structure_details
;
Flack <i>x</i>
determined using 2241 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0576P)^2^+0.4550P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                5046
_reflns_number_total             5995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2028sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243292
_cod_database_fobs_code          2243292
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              1915
_shelx_res_checksum              96397
_shelxl_version_number           20.13