Diphenyl (benzylamido)phosphate
Pourayoubi, Mehrdad; Eshtiagh-Hosseini, Hossein; Zargaran, Poorya; Divjakovic, Vladimir; Acta Crystallographica Section E 66 (2010) o204–; doi:10.1107/S1600536809053744

data_2224700
_publ_section_title
;
 Diphenyl (benzylamido)phosphate
;
_journal_coeditor_code           LH2963
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o204
_journal_paper_doi               10.1107/S1600536809053744
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H18 N O3 P'
_chemical_formula_moiety         'C19 H18 N O3 P'
_chemical_formula_sum            'C19 H18 N O3 P'
_chemical_formula_weight         339.31
_chemical_name_systematic
;
Diphenyl (benzylamido)phosphate
;
_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                 115.375(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0226(5)
_cell_length_b                   19.2450(8)
_cell_length_c                   10.2273(5)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1221
_cell_measurement_theta_min      3.1802
_cell_volume                     1782.37(17)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire3 (Gemini Mo)
detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.1802
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.0047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2568
_reflns_number_total             4105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2963.cif
_cod_data_source_block           I
_cod_original_cell_volume        1782.38(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224700
_cod_database_fobs_code          2224700