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_2311609
_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          'C16 H19 N2 O2 P1'
_chemical_formula_moiety         'C16 H19 N2 O2 P1'
_chemical_formula_sum            'C16 H19 N2 O2 P'
_chemical_formula_weight         302.3
_chemical_name_systematic
;
<i>rac</i>-Phenyl (allylamido)(<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                 97.489(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4168(2)
_cell_length_b                   20.3357(9)
_cell_length_c                   14.2398(6)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.13
_cell_volume                     1555.20(11)
_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) and Mercury (Macrae <i>et al.</i>,
2008)
;
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10454
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.613
_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    1.2907
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       107E1(17)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    87
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0193
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0004I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                2333
_reflns_number_total             2745
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lg3117sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H19 N2 O2 P1'
_cod_database_code               2311609