A New Multicomponent Coupling of Aldehydes, Amides, and Dienophiles: Atom-Efficient One-Pot Synthesis of Highly Substituted Cyclohexenes and Cyclohexadienes
Helfried Neumann; Axel Jacobi von Wangelin; Dirk Gördes; Anke Spannenberg; Matthias Beller; Journal of the American Chemical Society 123 (2001) 8398–8399; doi:10.1021/ja010503k

data_4115660
_publ_section_title
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 A New Multicomponent Coupling of Aldehydes, Amides, and Dienophiles:
 Atom-Efficient One-Pot Synthesis of Highly Substituted Cyclohexenes and
 Cyclohexadienes
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8398
_journal_page_last               8399
_journal_paper_doi               10.1021/ja010503k
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C11 H16 N2 O'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 113.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.643(2)
_cell_length_b                   15.147(3)
_cell_length_c                   9.364(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1126.1(5)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE-IPDS
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_exptl_absorpt_coefficient_mu    0.074
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_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.134
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1614
_refine_ls_wR_factor_obs         0.1465
_reflns_number_observed          1032
_reflns_number_total             1803
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja010503k.cif
_cod_data_source_block           812
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0890P)^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^)+(0.0890P)^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 
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_cod_original_cell_volume        1126.1(4)
_cod_database_code               4115660