Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (<i>E</i>)-3-(4-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
Wong, Qin Ai; Chia, Tze Shyang; Kwong, Huey Chong; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul; Acta Crystallographica Section E 75 (2019) 53–57; doi:10.1107/S2056989018017450

data_2242785
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a chalcone
 derivative:
 (<i>E</i>)-3-(4-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           IS5506
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1107/S2056989018017450
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H10 F N O3'
_chemical_formula_moiety         'C15 H10 F N O3'
_chemical_formula_sum            'C15 H10 F N O3'
_chemical_formula_weight         271.24
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Fluorophenyl)-1-(4-nitrophenyl)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'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8860(5)
_cell_length_b                   13.2324(16)
_cell_length_c                   24.199(3)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.28
_cell_volume                     1243.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0255
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.754
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.3042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                1922
_reflns_number_total             2418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5506sup1.cif
_cod_data_source_block           I
_cod_database_code               2242785
_cod_database_fobs_code          2242785
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              69993
_shelx_res_checksum              37992