Catalytic enantioselective pyrrole alkylations of alpha,beta-unsaturated 2-acyl imidazoles.
Evans, David A.; Fandrick, Keith R.; Organic letters 8 (2006) 2249–2252; doi:10.1021/ol060576e

data_1505970
_publ_section_title
;
 Catalytic enantioselective pyrrole alkylations of alpha,beta-unsaturated
 2-acyl imidazoles.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2249
_journal_page_last               2252
_journal_paper_doi               10.1021/ol060576e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C25 H24 N2 O'
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9719(9)
_cell_length_b                   14.740(3)
_cell_length_c                   26.890(5)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    193(2)
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_cell_volume                     1970.7(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.076
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       rod
_exptl_crystal_F_000             784
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                2687
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_cod_data_source_file            ol060576esi20060308_043613.cif
_cod_data_source_block           ya9sad
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1970.6(6)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1505970