[4-(Allyloxy)phenyl](phenyl)methanone
D'Vries, Richard F.; Grande, Carlos D.; Chaur, Manuel N.; Ellena, Javier A.; Advincula, Rigoberto C.; Acta Crystallographica Section E 70 (2014) o814–o815; doi:10.1107/S1600536814014342

data_2239669
_publ_section_title
;
 [4-(Allyloxy)phenyl](phenyl)methanone
;
_journal_coeditor_code           LD2129
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o814
_journal_page_last               o815
_journal_paper_doi               10.1107/S1600536814014342
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H14 O2'
_chemical_formula_moiety         'C16 H14 O2'
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_chemical_name_systematic
;
[4-(Allyloxy)phenyl](phenyl)methanone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.442(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0141(5)
_cell_length_b                   7.8839(8)
_cell_length_c                   13.5992(14)
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.989
_cell_volume                     642.86(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012), DIAMOND (Brandenburg, 2006), Mercury
(Macrae <i>et al.</i>,
2008) and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       7.000000
_diffrn_reflns_limit_h_min       0.000000
_diffrn_reflns_limit_k_max       10.000000
_diffrn_reflns_limit_k_min       0.00000
_diffrn_reflns_limit_l_max       17.000000
_diffrn_reflns_limit_l_min       -17.00000
_diffrn_reflns_number            1609
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.786
_diffrn_reflns_theta_min         2.987
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0858P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1021
_reflns_number_total             1603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2129sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239669
_cod_database_fobs_code          2239669
_shelx_estimated_absorpt_t_min   0.99
_shelx_estimated_absorpt_t_max   0.995