Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 1302–1308; doi:10.1107/S2056989018011131

data_2243192
_publ_section_title
;
 Crystal structure and theoretical studies of two \p-conjugated fused-ring
 chalcones:
 (<i>E</i>)-1-(anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one
 and
 (<i>E</i>)-1-(anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           LH5878
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1302
_journal_page_last               1308
_journal_paper_doi               10.1107/S2056989018011131
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C31 H23 N O'
_chemical_formula_moiety         'C31 H23 N O'
_chemical_formula_sum            'C31 H23 N O'
_chemical_formula_weight         425.50
_chemical_name_systematic
(<i>E</i>)-1-(Anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3038(11)
_cell_length_b                   15.0166(18)
_cell_length_c                   16.1170(19)
_cell_measurement_reflns_used    5727
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.22
_cell_volume                     2222.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44210
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.567
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0470P)^2^+0.6503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3479
_reflns_number_total             5653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5878sup1.cif
_cod_data_source_block           mo_DA20_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243192
_cod_database_fobs_code          2243192
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              42244
_shelx_res_checksum              42619