AgNO<sub>2</sub> as the NO Source for the Synthesis of Substituted Pyrazole N-Oxides from N-Propargylamines.
Yuan, Bingxiang; Zhang, Fuming; Li, Zhuomei; Yang, Shenghua; Yan, Rulong; Organic letters 18 (2016) 5928–5931; doi:10.1021/acs.orglett.6b03021

data_1555919
_publ_section_title
;
 AgNO<sub>2</sub> as the NO Source for the Synthesis of Substituted
 Pyrazole N-Oxides from N-Propargylamines.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5928
_journal_page_last               5931
_journal_paper_doi               10.1021/acs.orglett.6b03021
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H12 N2 O'
_chemical_formula_sum            'C15 H12 N2 O'
_chemical_formula_weight         236.27
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
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Olex2 1.2
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_computing_cell_refinement
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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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_diffrn_ambient_environment      air
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_diffrn_detector                 'CCD plate'
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_diffrn_measurement_details
;
  1 omega   -3.00   89.40   1.0500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0992   77.0000  -90.0000 88
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_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.972
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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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,
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_exptl_crystal_colour            'clear light yellow'
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_exptl_crystal_density_diffrn    1.304
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_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.21
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_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
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_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+9.7439P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_code               1555919
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
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