2,4,5-Triphenyl-1,3,2-dioxaphospholan-2-one
Cordes, David B.; Hua, Guoxiong; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 67 (2011) o1790–; doi:10.1107/S1600536811024202

data_2230632
_publ_section_title
;
 2,4,5-Triphenyl-1,3,2-dioxaphospholan-2-one
;
_journal_coeditor_code           FJ2429
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1790
_journal_paper_doi               10.1107/S1600536811024202
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H17 O3 P'
_chemical_formula_moiety         'C20 H17 O3 P'
_chemical_formula_sum            'C20 H17 O3 P'
_chemical_formula_weight         336.31
_chemical_name_systematic
;
2,4,5-Triphenyl-1,3,2-dioxaphospholan-2-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                 111.810(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.744(12)
_cell_length_b                   6.098(4)
_cell_length_c                   17.300(13)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.1
_cell_volume                     1640(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2010)'
_computing_data_collection       'CrystalClear (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear (Rigaku, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10244
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                2034
_reflns_number_total             3462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2429.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230632
_cod_database_fobs_code          2230632