Crystal structure of 5-(4-methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o372–o373; doi:10.1107/S2056989015008324

data_2240643
_publ_section_title
;
 Crystal structure of
 5-(4-methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
;
_journal_coeditor_code           LR2135
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_page_last               o373
_journal_paper_doi               10.1107/S2056989015008324
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H22 O'
_chemical_formula_moiety         'C22 H22 O'
_chemical_formula_sum            'C22 H22 O'
_chemical_formula_weight         302.39
_chemical_name_systematic
;
5-(4-Methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.2680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.96140(10)
_cell_length_b                   30.7302(6)
_cell_length_c                   11.0726(2)
_cell_measurement_reflns_used    7504
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.616
_cell_measurement_theta_min      2.876
_cell_volume                     1685.44(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12558
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.413
_diffrn_reflns_theta_min         4.250
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0579P)^2^+0.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2529
_reflns_number_total             3247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2135sup1.cif
_cod_data_source_block           I
_cod_database_code               2240643
_cod_database_fobs_code          2240643
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              38836
_shelx_res_checksum              71771
_shelxl_version_number           2014/6