New rac-XP(O)(OC6H5)(NHC6H4-p-CH3) [X = N(CH3)(cyclo-C6H11) and NH(C3H5)] and rac-(C6H5CH2NH)P(O)(OC6H5)(NH-cyclo-C6H11) mixed-amide phosphinates.
Pourayoubi, Mehrdad; Karimi Ahmadabad, Fatemeh; Eshtiagh-Hosseini, Hossein; Kučeráková, Monika; Eigner, Václav; Dušek, Michal; Acta crystallographica. Section C, Crystal structure communications 69 (2013) 1181–1185; doi:10.1107/S010827011302341X

data_2311608
_publ_section_title
;
 New rac-XP(O)(OC6H5)(NHC6H4-p-CH3) [X = N(CH3)(cyclo-C6H11) and NH(C3H5)]
 and rac-(C6H5CH2NH)P(O)(OC6H5)(NH-cyclo-C6H11) mixed-amide phosphinates.
;
_journal_coeditor_code           LG3117
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              1181
_journal_page_last               1185
_journal_paper_doi               10.1107/S010827011302341X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H27 N2 O2 P1'
_chemical_formula_moiety         'C20 H27 N2 O2 P1'
_chemical_formula_sum            'C20 H27 N2 O2 P'
_chemical_formula_weight         358.4
_chemical_name_systematic
;
<i>rac</i>-Phenyl
(<i>N</i>-methylcyclohexylamido)(<i>p</i>-tolylamido)phosphinate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.484(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9137(6)
_cell_length_b                   14.6324(4)
_cell_length_c                   10.3114(4)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      4.58
_cell_volume                     1921.79(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini Ultra diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11561
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013); using a multifaceted crystal model based
on
expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2384
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    105
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0128
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                2928
_reflns_number_total             3420
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lg3117sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H27 N2 O2 P1'
_cod_database_code               2311608