Dynamic Chirality of (E)-5-Cyclononen-1-one and its Enolate
Katsuhiko Tomooka; Takayuki Ezawa; Hiroko Inoue; Kazuhiro Uehara; Kazunobu Igawa; Journal of the American Chemical Society 133 (2011) 1754–1756; doi:10.1021/ja1092375

data_4105625
_publ_contact_author_address
;
   Institute for Materials Chemistry and Engineering,
   Kyushu University,
   Kasuga-koen 6-1, Kasuga, Fukuoka
   816-8580 (Japan)
;
_publ_contact_author_email       ktomooka@cm.kyushu-u.ac.jp
_publ_contact_author_fax         81(92)5837810
_publ_contact_author_name        'Katsuhiko Tomooka'
_publ_contact_author_phone       81(92)5837806
_publ_section_title
;
 Dynamic Chirality of (E)-5-Cyclononen-1-one and its Enolate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1021/ja1092375
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C17 H25 Cl2 N O Pt'
_chemical_formula_sum            'C17 H25 Cl2 N O Pt'
_chemical_formula_weight         525.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-05
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.7044(16)
_cell_length_b                   10.749(3)
_cell_length_c                   26.506(7)
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     1910.2(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15686
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.597
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       block
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         5.140
_refine_diff_density_min         -3.630
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1852 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4382
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                4072
_reflns_number_total             4382
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_enantiomer_of               4105851
_cod_data_source_file            ja1092375_si_002.cif
_cod_data_source_block           (S)-6
_cod_original_cell_volume        1910.1(9)
_cod_database_code               4105625