Planar chiral cyclic amine and its derivatives: synthesis and stereochemical behavior.
Tomooka, Katsuhiko; Suzuki, Masaki; Shimada, Maki; Yanagitsuru, Syun-ichi; Uehara, Kazuhiro; Organic letters 8 (2006) 963–965; doi:10.1021/ol053141k

data_1505874
_publ_section_title
;
 Planar chiral cyclic amine and its derivatives: synthesis and
 stereochemical behavior.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              963
_journal_page_last               965
_journal_paper_doi               10.1021/ol053141k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C17 H23 N O2 S '
_chemical_formula_sum            'C17 H23 N O2 S'
_chemical_formula_weight         305.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.844(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9133(1)
_cell_length_b                   15.9233(4)
_cell_length_c                   10.8269(2)
_cell_measurement_reflns_used    13246
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1644.12(6)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.9233
_diffrn_measured_fraction_theta_max 0.9233
_diffrn_measurement_device_type  'Rigaku RAXIS-CS'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3610
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       53(31)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3499
_refine_ls_R_factor_gt           0.1580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                3071
_reflns_number_total             3499
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol053141ksi20051227_104754.cif
_cod_data_source_block           '_SY-A8'
_cod_original_cell_volume        1644.13(5)
_cod_original_formula_sum        'C17 H23 N O2 S '
_cod_database_code               1505874