Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)<i>X</i> [<i>X</i>~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]
Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan; Acta Crystallographica Section C 76 (2020) 104–116; doi:10.1107/S2053229619016619

data_2021852
_publ_section_title
;
 Conformational flexibility in amidophosphoesters: a CSD analysis
 completed with two new crystal structures of (C~6~H~5~O)~2~P(O)<i>X</i>
 [<i>X</i>~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]
;
_journal_coeditor_code           YO3071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              104
_journal_page_last               116
_journal_paper_doi               10.1107/S2053229619016619
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C26 H24 N O3 P'
_chemical_formula_moiety         'C26 H24 N O3 P'
_chemical_formula_sum            'C26 H24 N O3 P'
_chemical_formula_weight         429.43
_chemical_name_systematic
;
Diphenyl (dibenzylamido)phosphate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 75.778(4)
_cell_angle_gamma                72.055(4)
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;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert (Rigaku, 2011)
;
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;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>, 1996) and
<i>PyMOL</i> (Schr\"odinger, 2015)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle CCD'
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_diffrn_reflns_av_R_equivalents  0.0175
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.202
_diffrn_source                   'Rotating Anode MicroMax-007HF DW 1.2 kW'
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72150
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_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3578
_reflns_number_total             3901
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2021851--2021852.cif.'
_cod_database_code               2021852
_cod_database_fobs_code          2021852
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              6598
_shelx_res_checksum              85380