Cascade Oxidative Coupling/Cyclization: A Gateway to 3-Amino Polysubstituted Five-Membered Heterocycles.
Li, Kaizhi; You, Jingsong; The Journal of organic chemistry 81 (2016) 2327–2339; doi:10.1021/acs.joc.5b02838

data_4036581
_publ_section_title
;
 Cascade Oxidative Coupling/Cyclization: A Gateway to 3-Amino
 Polysubstituted Five-Membered Heterocycles.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2327
_journal_page_last               2339
_journal_paper_doi               10.1021/acs.joc.5b02838
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C24 H19 N3 O4'
_chemical_formula_sum            'C24 H19 N3 O4'
_chemical_formula_weight         413.42
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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Olex2 1.2
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_cell_measurement_temperature    288.42(10)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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;
  1 omega  -11.00   83.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694   77.0000 -120.0000 94

  2 omega  -52.00   42.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -77.0000  120.0000 94

  3 omega  -52.00   32.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -57.0000    0.0000 84

  4 omega  -20.00   55.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -99.0000  120.0000 75

  5 omega   -1.00   83.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694   57.0000 -180.0000 84

  6 omega  -84.00    0.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
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  7 omega  -54.00   10.00   1.0000    5.1100
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -38.0000 -150.0000 64
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_diffrn_orient_matrix_UB_31      -0.0083581000
_diffrn_orient_matrix_UB_32      0.0005346000
_diffrn_orient_matrix_UB_33      0.0668449000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         3.410
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86060
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.6840P] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), N005(H005), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C)
;
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_olex2_date_sample_data_collection 2015-06-01
_olex2_submission_special_instructions 'No special instructions were received'