Multicomponent Cycloadditions: The Four-Component [5+1+2+1] Cycloaddition of Vinylcyclopropanes, Alkynes, and CO
Wender, Paul A.; Gamber, Gabriel G.; Hubbard, Robert D.; Pham, Son M.; Zhang, Lei; Journal of the American Chemical Society 127 (2005) 2836–2837; doi:10.1021/ja042728b

data_4122211
_publ_section_title
;
 Multicomponent Cycloadditions: The Four-Component [5+1+2+1] Cycloaddition
 of Vinylcyclopropanes, Alkynes, and CO
;
_journal_coden_ASTM              JACSAT
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2836
_journal_page_last               2837
_journal_paper_doi               10.1021/ja042728b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C15 H12 O2'
_chemical_formula_weight         224.25
_chemical_melting_point          439.1(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2001-05-09
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 102.32(0)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.061(1)
_cell_length_b                   15.232(1)
_cell_length_c                   12.918(0)
_cell_measurement_temperature    273.1
_cell_volume                     2318.6(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8355
_diffrn_reflns_theta_full        21.91
_diffrn_reflns_theta_max         21.91
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2804
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0250
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1973
_reflns_number_total             2937
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4111474
_cod_data_source_file            ja042728bsi20041202_074248.cif
_cod_data_source_block           General
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '165-167 C' was changed to
'439.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2318.5(0)
_cod_original_formula_sum        'C28 H28 O '
_cod_database_code               4122211