Rhodium catalyzed enantioselective cyclization of substituted imidazoles via C-H bond activation.
Tsai, Andy S; Wilson, Rebecca M; Harada, Hitoshi; Bergman, Robert G; Ellman, Jonathan A; Chemical communications (Cambridge, England) 34 (2009) 3910–3912; doi:10.1039/b902878a

data_7104579
_publ_section_title
;
 Rhodium catalyzed enantioselective cyclization of substituted
 imidazoles via C-H bond activation.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3910
_journal_page_last               3912
_journal_paper_doi               10.1039/b902878a
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C11 H13 Cl N2'
_chemical_formula_weight         208.68
_chemical_name_common            HHII-149a
_chemical_name_systematic
;
ellman03
;
_space_group.centring_type       P
_space_group_IT_number           18
_space_group.IT_number           18
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8792(16)
_cell_length_b                   7.4397(8)
_cell_length_c                   10.0119(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.25
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_cell_volume                     1108.3(2)
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirrors'
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
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_diffrn_refln_scan_rate          5
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_number            9520
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_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    2.737
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_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.06
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_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0521P)^2^+0.6507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                1956
_reflns_number_total             1990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902878a.txt
_cod_data_source_block           ellman03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7104579