Asymmetric reduction of prochiral cycloalkenones. The influence of exocyclic alkene geometry
Simpson, Alison F.; Bodkin, Corinna D.; Butts, Craig P.; Armitage, Mark A.; Gallagher, Timothy; Journal of the Chemical Society, Perkin Transactions 1  (2000) 3047–; doi:10.1039/b004540n

data_7213394
_publ_section_title
;
 Asymmetric reduction of prochiral cycloalkenones. The influence of
 exocyclic alkene geometry
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3047
_journal_paper_doi               10.1039/b004540n
_journal_year                    2000
_chemical_formula_sum            'C21 H23 N O2'
_chemical_formula_weight         321.40
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
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_cell_measurement_temperature    173(2)
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_computing_data_reduction        'SMART (Siemens, 1995b)'
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_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
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_diffrn_reflns_theta_min         1.68
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
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_exptl_crystal_density_method    None
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_exptl_crystal_size_mid          .12
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'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0878
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_cod_data_source_file            b004540nsup1.cif
_cod_data_source_block           structure1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1740.6(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7213394