Linking Structural Dynamics and Functional Diversity in Asymmetric Catalysis
Akihiro Nojiri; Naoya Kumagai; Masakatsu Shibasaki; Journal of the American Chemical Society 131 (2009) 3779–3784; doi:10.1021/ja900084k

data_4104034
_publ_section_title
;
 Linking Structural Dynamics and Functional Diversity in Asymmetric
 Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3779
_journal_page_last               3784
_journal_paper_doi               10.1021/ja900084k
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C18 H21 Cl N2 O3 '
_chemical_formula_sum            'C18 H21 Cl N2 O3'
_chemical_formula_weight         348.83
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   10.3937(3)
_cell_length_b                   11.6798(4)
_cell_length_c                   45.6145(14)
_cell_measurement_reflns_used    28044
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.8
_cell_volume                     5537.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5604
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       165(44)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     714
_refine_ls_number_reflns         5604
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0057Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                3712
_reflns_number_total             5604
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja900084k_si_003.cif
_cod_data_source_block           '_080418cl2'
_cod_original_formula_sum        'C18 H21 Cl N2 O3 '
_cod_database_code               4104034