Formal Homologous Aldol Reactions: Interrupting the Nazarov Cyclization via Carboalkoxylation of Alkynes.
Wu, Yen-Ku; West, F. G.; Organic letters 16 (2014) 2534–2537; doi:10.1021/ol500914a

data_1514343
_publ_section_title
;
 Formal Homologous Aldol Reactions: Interrupting the Nazarov Cyclization
 via Carboalkoxylation of Alkynes.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2534
_journal_page_last               2537
_journal_paper_doi               10.1021/ol500914a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C28 H28 O2'
_chemical_formula_sum            'C28 H28 O2'
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_cell_length_a                   10.23690(10)
_cell_length_b                   10.9853(2)
_cell_length_c                   19.9009(3)
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_cell_measurement_temperature    173(2)
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_cell_volume                     2188.80(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_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       -22
_diffrn_reflns_number            14096
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_diffrn_reflns_theta_max         69.07
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.234
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0492P)^2^+0.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3766
_reflns_number_total             3961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol500914a_si_001.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1514343.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514343