2-Isopropyl-5-methylcyclohexyl <i>N</i>-cyclohexyl-<i>P</i>-phenylphosphonamidate
Meng, Fan-Jie; Xu, Hao; Liu, Li-Juan; Wang, Daqi; Zhao, Chang-Qiu; Acta Crystallographica Section E 66 (2010) o2352–; doi:10.1107/S1600536810032319

data_2228039
_publ_section_title
;
 2-Isopropyl-5-methylcyclohexyl
 <i>N</i>-cyclohexyl-<i>P</i>-phenylphosphonamidate
;
_journal_coeditor_code           VM2032
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2352
_journal_paper_doi               10.1107/S1600536810032319
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H36 N O2 P'
_chemical_formula_moiety         'C22 H36 N O2 P'
_chemical_formula_sum            'C22 H36 N O2 P'
_chemical_formula_weight         377.49
_chemical_name_systematic
;
2-Isopropyl-5-methylcyclohexyl
<i>N</i>-cyclohexyl-<i>P</i>-phenylphosphonamidate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0205(10)
_cell_length_b                   10.4317(11)
_cell_length_c                   22.101(2)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0435
_cell_measurement_theta_min      2.9655
_cell_volume                     2310.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11780
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.209
_refine_ls_abs_structure_details
'Flack (1983), <b>with 1727 Friedel pairs [Please check]</b>'
_refine_ls_abs_structure_Flack   -0.01(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                2537
_reflns_number_total             4064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2032.cif
_cod_data_source_block           I
_cod_database_code               2228039
_cod_database_fobs_code          2228039