(2<i>R</i>,4<i>S</i>,5<i>R</i>)-3,4-Dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidine(<i>P</i>—<i>B</i>)borane
Johansson, Magnus J.; Kann, Nina.; Larsson, Krister; Acta Crystallographica Section E 60 (2004) o287–o288; doi:10.1107/S1600536804001333

data_2203166
_publ_section_title
(2<i>R</i>,4<i>S</i>,5<i>R</i>)-3,4-Dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidine(<i>P</i>---<i>B</i>)borane
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o287
_journal_page_last               o288
_journal_paper_doi               10.1107/S1600536804001333
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H20 B1 F3 N1 O1 P1'
_chemical_formula_moiety         'C17 H20 B1 F3 N1 O1 P1'
_chemical_formula_sum            'C17 H20 B F3 N O P'
_chemical_formula_weight         353.13
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1911(16)
_cell_length_b                   12.8581(17)
_cell_length_c                   15.827(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.603
_cell_measurement_theta_min      37.734
_cell_volume                     1870.4(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6482
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 123
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details 'Flack (1983), 1755 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0091P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2990
_reflns_number_total             4085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6326.cif
_cod_data_source_block           I
_cod_database_code               2203166