Crystal structure and Hirshfeld surface analysis of (2,7-diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone]
Li, Kun; Yao, Jiali; Iitsuka, Hiroaki; Yonezawa, Noriyuki; Okamoto, Akiko; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S205698902401123X

data_2023321
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2,7-diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone]
;
_journal_coeditor_code           JP2015
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902401123X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C28 H22 Br2 O4'
_chemical_formula_moiety         'C28 H22 Br2 O4'
_chemical_formula_sum            'C28 H22 Br2 O4'
_chemical_formula_weight         582.27
_chemical_name_systematic
;
(2,7-Diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone]
;
_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   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 101.6109(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.74560(14)
_cell_length_b                   24.4234(4)
_cell_length_c                   13.0590(2)
_cell_measurement_reflns_used    38566
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.46
_cell_volume                     2419.87(7)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43148
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.620
_exptl_absorpt_coefficient_mu    4.521
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+1.6111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                4038
_reflns_number_total             4414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        2419.86(8)
_cod_database_code               2023321
_shelx_estimated_absorpt_t_min   0.172
_shelx_estimated_absorpt_t_max   0.661
_shelx_hkl_checksum              48271
_shelx_res_checksum              16253