Deciphering the Mechanistic Dichotomy in the Cyclization of 1-(2-Ethynylphenyl)-3,3-dialkyltriazenes: Competition between Pericyclic and Pseudocoarctate Pathways
David B. Kimball; Timothy J. R. Weakley; Rainer Herges; Michael M. Haley; Journal of the American Chemical Society 124 (2002) 13463–13473; doi:10.1021/ja027809r

data_4115281
_publ_contact_author_address
;Department of Chemistry,
University of Oregon,
Eugene, OR 97403-1253
USA
;
_publ_contact_author_email       tweakley@oregon.uoregon.edu
_publ_contact_author_fax         01(541)3464643
_publ_contact_author_name        'Dr Timothy J. R. Weakley'
_publ_contact_author_phone       01(541)3464620
_publ_section_title
;
 Deciphering the Mechanistic Dichotomy in the Cyclization of
 1-(2-Ethynylphenyl)-3,3-dialkyltriazenes: Competition between Pericyclic
 and Pseudocoarctate Pathways
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13463
_journal_page_last               13473
_journal_paper_doi               10.1021/ja027809r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C35 H31 N11 '
_chemical_formula_sum            'C35 H31 N11'
_chemical_formula_weight         605.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-02-13
_audit_creation_method           'by teXsan v1.7'
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_cell_angle_beta                 90.268(8)
_cell_angle_gamma                90
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_cell_length_a                   33.922(2)
_cell_length_b                   10.165(1)
_cell_length_c                   19.071(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.0
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_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
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_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
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_diffrn_measurement_method       \w
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_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_goodness_of_fit_ref   1.85
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_refine_ls_R_factor_gt           0.051
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.020I)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>1.00\s(I)
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_cod_data_source_block           dkim0201_C35H31N11
_cod_original_cell_volume        6576(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35 H31 N11 '
_cod_database_code               4115281