The role of cyclobutenes in gold(i)-catalysed skeletal rearrangement of 1,6-enynes.
Escribano-Cuesta, Ana; Pérez-Galán, Patricia; Herrero-Gómez, Elena; Sekine, Masaki; Braga, Ataualpa A. C.; Maseras, Feliu; Echavarren, Antonio M.; Organic & biomolecular chemistry 10 (2012) 6105–6111; doi:10.1039/c2ob25419k

data_7152485
_publ_section_title
;
 The role of cyclobutenes in gold(i)-catalysed skeletal rearrangement of
 1,6-enynes.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6105
_journal_page_last               6111
_journal_paper_doi               10.1039/c2ob25419k
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C28 H29 N5 O10'
_chemical_formula_weight         595.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                87.116(7)
_cell_angle_beta                 76.553(7)
_cell_angle_gamma                68.060(7)
_cell_formula_units_Z            4
_cell_length_a                   11.1962(10)
_cell_length_b                   13.6978(16)
_cell_length_c                   20.614(2)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.62
_cell_measurement_theta_min      3.48
_cell_volume                     2849.7(5)
_computing_cell_refinement       'Bruker APEX2 v2010.7-0'
_computing_data_collection       'Bruker APEX2 v2010.7-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9647
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
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TWINABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.1353
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+15.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                5296
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25419k.txt
_cod_data_source_block           cu_mas063_b_pr_5t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2849.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152485