(3-Aminophenyl)diphenylphosphine oxide‒2-propanol (1/1)
Mahdavi, Hossein; Amani, Javad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 64 (2008) o614–o615; doi:10.1107/S1600536808004674

data_2217809
_publ_section_title
;
 (3-Aminophenyl)diphenylphosphine oxide--2-propanol (1/1)
;
_journal_coeditor_code           OM2214
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o614
_journal_page_last               o615
_journal_paper_doi               10.1107/S1600536808004674
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H16 N O P, C3 H8 O'
_chemical_formula_moiety         'C18 H16 N O P, C3 H8 O'
_chemical_formula_sum            'C21 H24 N O2 P'
_chemical_formula_weight         353.38
_chemical_name_systematic
;
(3-Aminophenyl)diphenylphosphine oxide--2-propanol (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.717(3)
_cell_angle_beta                 79.169(3)
_cell_angle_gamma                86.216(2)
_cell_formula_units_Z            4
_cell_length_a                   9.0077(9)
_cell_length_b                   11.7682(12)
_cell_length_c                   18.7580(18)
_cell_measurement_reflns_used    342
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.63
_cell_volume                     1914.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18065
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^+2.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                6687
_reflns_number_total             9090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2214.cif
_cod_data_source_block           I
_cod_database_code               2217809
_cod_database_fobs_code          2217809