NHC-catalyzed reaction of enals with unactivated enones: substituent effect on the formation of 1 : 1 and 1 : 2 adducts
Takaki, Ken; Shiraishi, Kazuhiro; Okinaga, Kosuke; Takahashi, Shintaro; Komeyama, Kimihiro; RSC Advances 1 (2011) 1799–; doi:10.1039/c1ra00482d

data_7238432
_publ_section_title
;
 NHC-catalyzed reaction of enals with unactivated enones: substituent
 effect on the formation of 1&#x2009;:&#x2009;1 and 1&#x2009;:&#x2009;2
 adducts
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              1799
_journal_paper_doi               10.1039/c1ra00482d
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C37 H30 Cl2 O3'
_chemical_formula_weight         593.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 103.665(7)
_cell_angle_gamma                101.424(7)
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_cell_length_b                   10.540(6)
_cell_length_c                   15.245(8)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.21
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_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      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7117
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
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_refine_diff_density_max         0.755
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_refine_ls_number_reflns         5280
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_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4086
_reflns_number_total             5280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00482d.txt
_cod_data_source_block           3,4-dihydro-2H-pyran-2-one/4m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238432