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_7238433
_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_moiety         'C17 H20 O3 '
_chemical_formula_sum            'C17 H20 O3'
_chemical_formula_weight         272.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.673(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.3438(6)
_cell_length_b                   17.6011(12)
_cell_length_c                   10.3662(8)
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1495.78(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.002
_refine_diff_density_min         -0.001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     201
_refine_ls_number_reflns         7572
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0026Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0653
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1ra00482d.txt
_cod_data_source_block           '_3,4-Dihydro-2H-pyran-2-one/8a'
_cod_original_formula_sum        'C17 H20 O3 '
_cod_database_code               7238433