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_4104033
_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_formula_sum            'C18 H22 N2 O3'
_chemical_formula_weight         314.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.335(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8589(8)
_cell_length_b                   10.4859(5)
_cell_length_c                   18.3537(8)
_cell_measurement_temperature    93(2)
_cell_volume                     3516.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36167
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.8271
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1422
_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^)+(0.1169P)^2^+18.9799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3281
_refine_ls_wR_factor_ref         0.3444
_reflns_number_gt                4421
_reflns_number_total             6376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900084k_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4104033