Efficient stereoselective nucleophilic addition of pyrroles to chiral nitrones
Berini, Christophe; Minassian, Frédéric; Pelloux-Léon, Nadia; Denis, Jean-Noël; Vallée, Yannick; Philouze, Christian; Organic & Biomolecular Chemistry 6 (2008) 2574–2586; doi:10.1039/b802997k

data_7150915
_publ_section_title
;
 Efficient stereoselective nucleophilic addition of pyrroles to chiral
 nitrones
;
_journal_issue                   14
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2574
_journal_page_last               2586
_journal_paper_doi               10.1039/b802997k
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C17 H22 N2 O3 '
_chemical_formula_sum            'C17 H22 N2 O3'
_chemical_formula_weight         302.37
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.198(2)
_cell_length_b                   9.198(2)
_cell_length_c                   40.598(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3434.7(13)
_computing_cell_refinement       'Bruker-Enraf-Nonius CAD4'
_computing_data_collection       'Bruker-Enraf-Nonius CAD4'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      -0.04983
_diffrn_orient_matrix_UB_12      -0.08959
_diffrn_orient_matrix_UB_13      0.00821
_diffrn_orient_matrix_UB_21      -0.03059
_diffrn_orient_matrix_UB_22      -0.02404
_diffrn_orient_matrix_UB_23      -0.02300
_diffrn_orient_matrix_UB_31      0.09165
_diffrn_orient_matrix_UB_32      -0.05669
_diffrn_orient_matrix_UB_33      -0.00321
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.06361
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_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        5.84
_diffrn_standards_interval_count 7200
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_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                2438
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_cod_data_source_file            b802997k.txt
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_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        3435(1)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C17 H22 N2 O3 '
_cod_database_code               7150915