Theoretical investigation of the rubicordifolin cascade.
Lumb, Jean-Philip; Krinsky, Jamin L.; Trauner, Dirk; Organic letters 12 (2010) 5162–5165; doi:10.1021/ol102157d

data_1503451
_publ_section_title
;
 Theoretical investigation of the rubicordifolin cascade.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5162
_journal_page_last               5165
_journal_paper_doi               10.1021/ol102157d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C33 H28 O9, 4.2(C) '
_chemical_formula_sum            'C37.2 H28 O9'
_chemical_formula_weight         618.94
_space_group_IT_number           14
_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'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 107.546(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.791(2)
_cell_length_b                   6.8256(7)
_cell_length_c                   24.898(3)
_cell_measurement_reflns_used    1156
_cell_measurement_temperature    160.2
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.5
_cell_volume                     3044.8(6)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17582
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1292.8
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     405
_refine_ls_number_reflns         2927
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0097
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0737
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2927
_reflns_number_total             6216
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol102157d_si_002.cif
_cod_data_source_block           rub001
_cod_original_cell_volume        3044.8(5)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C37.20 H28 O9 '
_cod_database_code               1503451