(<i>E</i>)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis
Abdullah, Amzar Ahlami; Hassan, Nur Hafiq Hanif; Arshad, Suhana; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Acta Crystallographica Section E 72 (2016) 648–651; doi:10.1107/S2056989016005028

data_2241641
_publ_section_title
;
 (<i>E</i>)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7569
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              648
_journal_page_last               651
_journal_paper_doi               10.1107/S2056989016005028
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C23 H14 Cl F O'
_chemical_formula_moiety         'C23 H14 Cl F O'
_chemical_formula_sum            'C23 H14 Cl F O'
_chemical_formula_weight         360.79
_chemical_name_systematic
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.364(2)
_cell_angle_beta                 113.3517(19)
_cell_angle_gamma                92.866(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2846(9)
_cell_length_b                   9.8777(10)
_cell_length_c                   10.3624(11)
_cell_measurement_reflns_used    4550
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.50
_cell_volume                     866.63(15)
_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)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15408
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0894P)^2^+0.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                2973
_reflns_number_total             3917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7569sup1.cif
_cod_data_source_block           I
_cod_database_code               2241641
_cod_database_fobs_code          2241641
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              45274
_shelx_res_checksum              5934