Second monoclinic form of (<i>E</i>)-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
Arias-Ruiz, Saira N.; Romero, Nancy; Lobato-García, Carlos E.; Gómez-Rivera, Abraham; Mendoza, Angel; Acta Crystallographica Section E 69 (2013) o1694–o1695; doi:10.1107/S1600536813028079

data_2238697
_publ_section_title
;
 Second monoclinic form of
 (<i>E</i>)-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           BH2484
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1694
_journal_page_last               o1695
_journal_paper_doi               10.1107/S1600536813028079
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H11 F O'
_chemical_formula_moiety         'C15 H11 F O'
_chemical_formula_sum            'C15 H11 F O'
_chemical_formula_weight         226.24
_chemical_melting_point          352
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Fluorophenyl)-1-phenylprop-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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.423(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6925(4)
_cell_length_b                   5.9266(2)
_cell_length_c                   22.6456(9)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.198
_cell_measurement_theta_min      3.614
_cell_volume                     1161.41(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22101
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5858
_exptl_crystal_size_mid          0.1487
_exptl_crystal_size_min          0.0739
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.111
_refine_ls_extinction_coef       0.0047(18)
_refine_ls_extinction_method     SHELXL-2013
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1205P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1471
_reflns_number_total             2276
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bh2484.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238697