1,1'-Binaphthyl-2,2'-diyl benzylphosphoramidate
Gowda, Ravikumar R.; Ramkumar, Venkatachalam; Chakraborty, Debashis; Acta Crystallographica Section E 67 (2011) o3310–; doi:10.1107/S1600536811046861

data_2232711
_publ_section_title
;
 1,1'-Binaphthyl-2,2'-diyl benzylphosphoramidate
;
_journal_coeditor_code           HB6484
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3310
_journal_paper_doi               10.1107/S1600536811046861
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H20 N O3 P'
_chemical_formula_moiety         'C27 H20 N O3 P'
_chemical_formula_sum            'C27 H20 N O3 P'
_chemical_formula_weight         437.41
_chemical_name_common
;
13-benzylamino-12,14-dioxa-13\l^5^-
phosphapentacyclo[13.8.0.0^2,11^.0^3,8^.0^18,23^]tricosa-
1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one
;
_chemical_name_systematic
;
1,1'-Binaphthyl-2,2'-diyl benzylphosphoramidate
;
_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                 112.6740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7998(4)
_cell_length_b                   11.0667(3)
_cell_length_c                   14.7487(5)
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.37
_cell_volume                     2078.31(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.9510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3766
_reflns_number_total             5053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6484.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232711
_cod_database_fobs_code          2232711