Discovery of a Solid Solution of Enantiomers in a Racemate-Forming System by Seeding
Jun Huang; Shuang Chen; Ilia A. Guzei; Lian Yu; Journal of the American Chemical Society 128 (2006) 11985–11992; doi:10.1021/ja063450l

data_4110853
_publ_contact_author_address
;
School of Pharmacy
University of Wisconsin-Madison
Madison, WI  53705
USA
;
_publ_contact_author_email       lyu@pharmacy.wisc.edu
_publ_contact_author_name
;
Yu, Lian 
;
_publ_contact_author_phone       608-263-2263
_publ_section_title
;
 Discovery of a Solid Solution of Enantiomers in a Racemate-Forming System
 by Seeding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11985
_journal_page_last               11992
_journal_paper_doi               10.1021/ja063450l
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C18 H27 N O2 S'
_chemical_formula_sum            'C18 H27 N O2 S'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
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_cell_measurement_reflns_used    999
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_cell_measurement_theta_min      2.18
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_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
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;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
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_refine_diff_density_max         1.638
_refine_diff_density_min         -0.989
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4893
_refine_ls_number_restraints     4
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_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1208
_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^)+(0.0675P)^2^+2.7611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.2940
_reflns_number_gt                3161
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja063450lsi20060620_120214.cif
_cod_data_source_block           yu1b_twin
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4110853