Bent Structure and Dynamic Stereochemistry of Chiral Acridinium Cations
Benoît Laleu; Christelle Herse; Bo W. Laursen; Gérald Bernardinelli; Jérôme Lacour; Journal of Organic Chemistry 68 (2003) 6304–6308; doi:10.1021/jo0345998

data_4022485
_publ_contact_author
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     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '(+[41] 22) 781 21 92'
_publ_contact_author_phone       '(+[41] 22) 702 62 02'
_publ_section_title
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 Bent Structure and Dynamic Stereochemistry of Chiral Acridinium Cations
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6304
_journal_page_last               6308
_journal_paper_doi               10.1021/jo0345998
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         '(C29 H34 N O4) (B F4)'
_chemical_formula_sum            'C29 H34 B F4 N O4'
_chemical_formula_weight         547.5
_chemical_name_systematic
;
9-(2,6-Dimethoxy-phenyl)-1,8-dimethoxy-10-(1,2,2-trimethyl-propyl)-
9,10-dihydro-acridinium tetrafluoroborate salt
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2003-03-21
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-03-28
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.324(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.1452(9)
_cell_length_b                   18.5478(9)
_cell_length_c                   12.4433(9)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.6
_cell_volume                     2791.0(4)
_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_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .093
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35237
_diffrn_reflns_theta_max         25.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  .9952
_exptl_absorpt_correction_T_min  .9733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .046
_refine_diff_density_max         .47
_refine_diff_density_min         -.355
_refine_ls_abs_structure_details Flack_xabs_not_refined
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     718
_refine_ls_number_reflns         4502
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                4502
_reflns_number_total             10855
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            jo0345998si20030508_052751.cif
_cod_data_source_block           LALE2
_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_H-M      'P 21'
_cod_database_code               4022485