Crystal structure of 2α-(1,1-diphenylethyl)-4-methyl-4α,5α-diphenyl-1,3-dioxolane: the result of a non-acid pinacol rearrangement
Kirchner, Richard M.; Corfield, Peter W. R.; Annabi, Michelle; Regan, John; Speina, Kevin; DiProperzio, Anthony; Ciaccio, James A.; Capitani, Joseph F.; Acta Crystallographica Section E 71 (2015) 1278–1282; doi:10.1107/S2056989015017752

data_2241181
_publ_section_title
;
 Crystal structure of
 2\a-(1,1-diphenylethyl)-4-methyl-4\a,5\a-diphenyl-1,3-dioxolane: the
 result of a non-acid pinacol rearrangement
;
_journal_coeditor_code           SU5202
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1278
_journal_page_last               1282
_journal_paper_doi               10.1107/S2056989015017752
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C30 H28 O2'
_chemical_formula_moiety         'C30 H28 O2'
_chemical_formula_sum            'C30 H28 O2'
_chemical_formula_weight         420.52
_chemical_melting_point_gt       436
_chemical_melting_point_lt       443
_chemical_name_common
(2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane
_chemical_name_systematic
;
2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.040(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.720(3)
_cell_length_b                   9.0056(9)
_cell_length_c                   16.6747(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      10.06
_cell_measurement_theta_min      4.45
_cell_volume                     2327.3(5)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
Data reduction followed procedures in Corfield <i>et al.</i> (1973);
Data were averaged with a local version of SORTAV (Blessing, 1989)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6377
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        3.1(8)
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0200P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                2612
_reflns_number_total             4547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5202sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241181
_cod_database_fobs_code          2241181