Fused bispentacenequinone and its unexpected Michael addition.
Zhang, Xiaojie; Li, Jinling; Qu, Hemi; Chi, Chunyan; Wu, Jishan; Organic letters 12 (2010) 3946–3949; doi:10.1021/ol101720e

data_1503190
_publ_section_title
;
 Fused bispentacenequinone and its unexpected Michael addition.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3946
_journal_page_last               3949
_journal_paper_doi               10.1021/ol101720e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C75 H63 Cl9 O2'
_chemical_formula_weight         1315.30
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                87.020(6)
_cell_angle_beta                 86.029(6)
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_cell_formula_units_Z            2
_cell_length_a                   10.293(2)
_cell_length_b                   15.245(4)
_cell_length_c                   21.665(5)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.22
_cell_volume                     3331.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19575
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Thin_Plate
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol101720e_si_002.cif
_cod_data_source_block           a291
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3331.6(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503190