Crystal structure of 3-[4-(1-methylethyl)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
Assia, Sid; Amel, Messai; Nouara, Ziani; Mahieddine, Mokhtari; Kaddour, Lamara; Acta Crystallographica Section E 70 (2014) o1009–o1010; doi:10.1107/S1600536814017528

data_2239905
_publ_section_title
;
 Crystal structure of
 3-[4-(1-methylethyl)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           BG2534
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1009
_journal_page_last               o1010
_journal_paper_doi               10.1107/S1600536814017528
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H20 O1'
_chemical_formula_moiety         'C22 H20 O1'
_chemical_formula_sum            'C22 H20 O'
_chemical_formula_weight         300.40
_chemical_name_systematic
;
3-[4-(1-Methylethyl)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.136(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8326(2)
_cell_length_b                   17.8578(6)
_cell_length_c                   15.6469(5)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.8020
_cell_measurement_theta_min      4.9270
_cell_volume                     1629.42(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4678
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12851
_diffrn_reflns_theta_full        67.
_diffrn_reflns_theta_max         67.79
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2659
_reflns_number_total             2871
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            bg2534sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H20 O1'
_cod_database_code               2239905
_cod_database_fobs_code          2239905