Metalated Nitriles: Internal 1,2-Asymmetric Induction
Fleming, Fraser F.; Liu, Wang; Ghosh, Somraj; Steward, Omar W.; The Journal of Organic Chemistry 73 (2008) 2803–2810; doi:10.1021/jo702681e

data_4028909
_publ_section_title
;
 Metalated Nitriles:&#x00A0; Internal 1,2-Asymmetric Induction
;
_journal_issue                   7
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              2803
_journal_page_last               2810
_journal_paper_doi               10.1021/jo702681e
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C19 H22 N S'
_chemical_formula_weight         296.44
_chemical_name_systematic
; 
 (2R*, 3S*)-2,3-Diphenyl-2-phenylsulfanyl-butyronitrile 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.959(2)
_cell_angle_beta                 90.034(2)
_cell_angle_gamma                89.989(2)
_cell_formula_units_Z            5
_cell_length_a                   9.4268(3)
_cell_length_b                   12.7366(4)
_cell_length_c                   15.5699(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1869.41(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30604
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.210
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         11230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.865
_refine_ls_R_factor_all          0.3316
_refine_ls_R_factor_gt           0.2055
_refine_ls_shift/su_max          0.140
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5264
_refine_ls_wR_factor_ref         0.5918
_reflns_number_gt                4373
_reflns_number_total             11230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702681esup1.cif
_cod_data_source_block           matrix_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1869.40(10)
_cod_original_sg_symbol_H-M      `P(1)`
_cod_database_code               4028909