Diastereoselective Construction of Trans-Fused Octalone Framework via Ruthenium-Porphyrin-Catalyzed Cycloaddition.
Terada, Takuma; Kurahashi, Takuya; Matsubara, Seijiro; Organic letters 16 (2014) 2594–2597; doi:10.1021/ol500625r

data_1515902
_publ_section_title
;
 Diastereoselective Construction of Trans-Fused Octalone Framework via
 Ruthenium-Porphyrin-Catalyzed Cycloaddition.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2594
_journal_page_last               2597
_journal_paper_doi               10.1021/ol500625r
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H17 Cl O'
_chemical_formula_sum            'C16 H17 Cl O'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.937(7)
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_cell_length_a                   5.4255(6)
_cell_length_b                   9.6517(11)
_cell_length_c                   12.7498(15)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.20
_cell_volume                     663.63(13)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0274
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3025
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                2169
_reflns_number_total             3025
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol500625r_si_003.cif
_cod_data_source_block           2013_11_15_2
_cod_depositor_comments
'Adding full bibliography for 1515901--1515903.cif.'
_cod_original_cell_volume        663.63(14)
_cod_database_code               1515902