Unexpected Reactivity of the 9-Aminoacridine Chromophore in Guanidylation Reactions
Zhidong Ma; Cynthia S. Day; Ulrich Bierbach; Journal of Organic Chemistry 72 (2007) 5387–5390; doi:10.1021/jo0705972

data_4023991
_publ_contact_author_address
;
Department of Chemistry
Wake Forest University
P.O. Box 7486 Reynolda Station 
Winston-Salem, NC 27109, USA
;
_publ_contact_author_email       bierbau@wfu.edu
_publ_contact_author_fax         1(336)7584656
_publ_contact_author_name        'Ulrich Bierbach'
_publ_contact_author_phone       1(336)7583507
_publ_section_title
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 Unexpected Reactivity of the 9-Aminoacridine Chromophore
 in Guanidylation Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5387
_journal_page_last               5390
_journal_paper_doi               10.1021/jo0705972
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C21 H19 N7'
_chemical_formula_weight         369.43
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-PC
_cell_angle_alpha                90.00
_cell_angle_beta                 94.790(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.030(9)
_cell_length_b                   11.573(12)
_cell_length_c                   16.754(17)
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_cell_measurement_temperature    193(2)
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_cell_measurement_theta_min      3.887
_cell_volume                     1745(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX 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_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       gem
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.249
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3073
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_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0723
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2187
_reflns_number_total             3073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0705972si20070322_112452.cif
_cod_data_source_block           a23h2f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023991