(<i>R</i>~P~)-Menthyl (1-hydroxycyclohexyl)phenylphosphinate
Fu, Baoci; Zhao, Chang-Qiu; Acta Crystallographica Section E 66 (2010) o859–; doi:10.1107/S1600536810009219

data_2225425
_publ_section_title
;
 (<i>R</i>~P~)-Menthyl (1-hydroxycyclohexyl)phenylphosphinate
;
_journal_coeditor_code           BH2267
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o859
_journal_paper_doi               10.1107/S1600536810009219
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H35 O3 P'
_chemical_formula_moiety         'C22 H35 O3 P'
_chemical_formula_sum            'C22 H35 O3 P'
_chemical_formula_weight         378.47
_chemical_name_systematic
;
(<i>R</i>~P~)-Menthyl (1-hydroxycyclohexyl)phenylphosphinate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 106.2010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1808(11)
_cell_length_b                   11.0611(13)
_cell_length_c                   10.4207(12)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.784
_cell_measurement_theta_min      2.474
_cell_volume                     1126.9(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), 1685 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0437P)^2^+0.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3248
_reflns_number_total             3787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225425
_cod_database_fobs_code          2225425