Nucleophilic Addition/Double Cyclization Cascade Processes between Enynyl Fischer Carbene Complexes and Alkynyl Malonates.
Alvarez-Fernández, Ana; Suárez-Rodríguez, Tatiana; Suárez-Sobrino, Angel L; The Journal of organic chemistry 79 (2014) 6419–6423; doi:10.1021/jo500378z

data_4029648
_publ_section_title
;
 Nucleophilic Addition/Double Cyclization Cascade Processes between Enynyl
 Fischer Carbene Complexes and Alkynyl Malonates.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6419
_journal_page_last               6423
_journal_paper_doi               10.1021/jo500378z
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 O5'
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;
 ?
;
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.59890(10)
_cell_length_b                   7.93160(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.8438
_cell_measurement_theta_min      3.4579
_cell_volume                     1742.94(4)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
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_computing_molecular_graphics    'PLATON (Spek, 2006)'
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur Nova
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_max         66.98
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.026
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1813
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo500378z_si_004.cif
_cod_data_source_block           6e
_cod_depositor_comments
'Adding full bibliography for 4029647--4029649.cif.'
_cod_database_code               4029648