Nonstereospecific 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides: Proof of the Structures for Four Diastereoisomeric [3+2] Cycloadducts
Breu, Josef; Range, Klaus-Jürgen; Weber, Andreas; Sauer, Jürgen; Acta Crystallographica Section C 54 (1998) 509–513; doi:10.1107/S010827019701439X

data_2007173
_publ_section_title
;
 Nonstereospecific 1,3-Dipolar Cycloaddition Reactions of Azomethine
 Ylides: Proof of the Structures for Four Diastereoisomeric [3+2]
 Cycloadducts
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              509
_journal_page_last               513
_journal_paper_doi               10.1107/S010827019701439X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C29 H33 N5'
_chemical_formula_sum            'C29 H33 N5'
_chemical_formula_weight         451.61
_chemical_name_systematic
;r-5-dimethylamino-1,1,c-6-trimethyl-2,t-6a-di-p-tolyl-1,1a,5,6,6a,6b-hexahydro-
cis-1a-transoid-6a,6b-3,3a-diaza-cyclopro-pa[e]indene-4,4-dicarbonitrile
;
_space_group_IT_number           14
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_cell_length_b                   10.8936(8)
_cell_length_c                   20.173(3)
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_cell_measurement_temperature    200
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_cell_measurement_theta_min      2.03
_cell_volume                     2555.9(7)
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'STOE IPDS'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         2.03
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_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3167
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_refine_ls_weighting_details
'w= 1/[\s^2^(Fo^2^)+(0.0944P)^2^]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .1252
_reflns_number_gt                2311
_reflns_number_total             3167
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jz1241.cif
_cod_data_source_block           IIIb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=
1/[\s^2^(Fo^2^)+(0.0944P)^2^] 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^)+(0.0944P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007173