Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and 1-(Sulfonimido)-azolylidenes
Davit Jishkariani; C. Dennis Hall; Aydin Demircan; Blake J. Tomlin; Peter J. Steel; Alan R. Katritzky; Journal of Organic Chemistry 78 (2013) 3349–3354; doi:10.1021/jo302697q

data_4028073
_publ_section_title
;
 Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and
 1-(Sulfonimido)-azolylidenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3349
_journal_page_last               3354
_journal_paper_doi               10.1021/jo302697q
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C26 H29 N7 O4'
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_symmetry_space_group_name_Hall  '-P 1'
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
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_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.178
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_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0540P)^2^+0.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                3541
_reflns_number_total             4358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302697q_si_002.cif
_cod_data_source_block           d482
_cod_original_cell_volume        1252.74(11)
_cod_database_code               4028073