AlCl3-Mediated Aldol Cyclocondensation of 1,6- and 1,7-Diones to Cyclopentene and Cyclohexene Derivatives.
Miyahara, Yuji; Ito, Yoshio N.; The Journal of organic chemistry 79 (2014) 6801–6807; doi:10.1021/jo5006137

data_4029684
_publ_section_title
;
 AlCl3-Mediated Aldol Cyclocondensation of 1,6- and 1,7-Diones to
 Cyclopentene and Cyclohexene Derivatives.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6801
_journal_page_last               6807
_journal_paper_doi               10.1021/jo5006137
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C18 H16 O '
_chemical_formula_sum            'C18 H16 O'
_chemical_formula_weight         248.32
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.830(8)
_cell_length_b                   5.635(2)
_cell_length_c                   12.122(7)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1347.3(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.26
_refine_ls_abs_structure_Flack   -1.6(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1700
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.11000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5006137_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4029684--4029685.cif.'
_cod_original_cell_volume        1347(3)
_cod_original_formula_sum        'C18 H16 O '
_cod_database_code               4029684