<i>N</i>-<i>tert</i>-Butyl <i>O</i>-2-isopropyl-5-methylcyclohexyl phenylphosphonamidate
Liu, Li-Juan; Meng, Fan-Jie; Xu, Hao; Wang, Daqi; Zhao, Chang-Qiu; Acta Crystallographica Section E 67 (2011) o1244–; doi:10.1107/S1600536811012864

data_2229953
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butyl <i>O</i>-2-isopropyl-5-methylcyclohexyl
 phenylphosphonamidate
;
_journal_coeditor_code           CV5071
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1244
_journal_paper_doi               10.1107/S1600536811012864
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H34 N O2 P'
_chemical_formula_moiety         'C20 H34 N O2 P'
_chemical_formula_sum            'C20 H34 N O2 P'
_chemical_formula_weight         351.45
_chemical_name_systematic
;
<i>N</i>-<i>tert</i>-Butyl <i>O</i>-2-isopropyl-5-methylcyclohexyl
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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.305(3)
_cell_length_b                   11.064(4)
_cell_length_c                   22.557(9)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.9895
_cell_measurement_theta_min      2.6145
_cell_volume                     2072.7(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART-1000 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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10336
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details 'Flack (1983), 2085 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1993
_reflns_number_total             3610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5071.cif
_cod_data_source_block           I
_cod_original_cell_volume        2072.8(15)
_cod_database_code               2229953
_cod_database_fobs_code          2229953