2-Methyl-1,1-diphenyl-2-[(4<i>S</i>)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
Jia, Wen-Xiao; Hu, Yu-Lai; Huang, Dang-Feng; Niu, Teng; Ma, Yan-Jun; Acta Crystallographica Section E 69 (2013) o1022–; doi:10.1107/S1600536813014670

data_2238149
_publ_section_title
;
 2-Methyl-1,1-diphenyl-2-[(4<i>S</i>)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
;
_journal_coeditor_code           FB2285
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1022
_journal_paper_doi               10.1107/S1600536813014670
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H25 N O2'
_chemical_formula_moiety         'C25 H25 N O2'
_chemical_formula_sum            'C25 H25 N O2'
_chemical_formula_weight         371.46
_chemical_melting_point_gt       380
_chemical_melting_point_lt       381
_chemical_name_systematic
2-Methyl-1,1-diphenyl-2-[(4<i>S</i>)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5405(2)
_cell_length_b                   10.9430(9)
_cell_length_c                   19.2901(6)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6116
_cell_measurement_theta_min      2.9979
_cell_volume                     2013.92(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>DIAMOND</i> (Brandenburg, 2010)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5590
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.97680
_exptl_absorpt_correction_T_min  0.84908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0119(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0298P)^2^+0.5879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2103
_reflns_number_total             2428
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2285.cif
_cod_data_source_block           I
_cod_database_code               2238149
_cod_database_fobs_code          2238149