Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1<i>E</i>,4<i>E</i>)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
Arif Tawfeeq, Nabeel; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Ravoof, Thahira B. S. A.; Acta Crystallographica Section E 75 (2019) 774–779; doi:10.1107/S2056989019006480

data_2242933
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a conformationally
 unsymmetrical bischalcone:
 (1<i>E</i>,4<i>E</i>)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
;
_journal_coeditor_code           HB7821
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              774
_journal_page_last               779
_journal_paper_doi               10.1107/S2056989019006480
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H12 Br2 O'
_chemical_formula_moiety         'C17 H12 Br2 O'
_chemical_formula_sum            'C17 H12 Br2 O'
_chemical_formula_weight         392.09
_chemical_name_systematic
;
(1<i>E</i>,4<i>E</i>)-1,5-Bis(4-bromophenyl)penta-1,4-dien-3-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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.7420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5920(2)
_cell_length_b                   14.0777(3)
_cell_length_c                   5.79560(10)
_cell_measurement_reflns_used    11112
_cell_measurement_temperature    100
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     1418.63(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17456
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         4.040
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0179P)^2^+1.9865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2372
_reflns_number_total             2524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7821sup1.cif
_cod_data_source_block           I
_cod_database_code               2242933
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              95360
_shelx_res_checksum              57769
_cod_database_fobs_code 2242933