Rapid and Mild Synthesis of Functionalized Naphthalenediimides
Ravuri S. K. Kishore; Velayutham Ravikumar; Gérald Bernardinelli; Naomi Sakai; Stefan Matile; Journal of Organic Chemistry 73 (2008) 738–740; doi:10.1021/jo702392q

data_4023214
_publ_contact_author
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     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '41 22 379 61 08'
_publ_contact_author_phone       '41 22 379 62 02'
_publ_section_title
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 Rapid and Mild Synthesis of Functionalized Naphthalenediimides
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              738
_journal_page_last               740
_journal_paper_doi               10.1021/jo702392q
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C22 H22 Br2 O8'
_chemical_formula_sum            'C22 H22 Br2 O8'
_chemical_formula_weight         574.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2007-10-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-10-08
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.372(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.6278(6)
_cell_length_b                   9.7598(8)
_cell_length_c                   11.9405(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      4.0
_cell_volume                     1121.97(13)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .049
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16321
_diffrn_reflns_theta_full        28.
_diffrn_reflns_theta_max         28.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.66
_exptl_absorpt_correction_T_max  .7458
_exptl_absorpt_correction_T_min  .4630
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .243
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_refine_diff_density_max         .613
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_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15(2)
_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_shift/su_max          .0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .024
_reflns_number_gt                1955
_reflns_number_total             2713
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            jo702392q-File004.cif
_cod_data_source_block           RAVU
_cod_depositor_comments
;
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_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P 21/n'
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