The CN⋯C–X σ-hole interaction acts as a conformational lock
Zhang, Zhenfeng; Wang, Li; Xuan, Xiaopeng; New J. Chem. 41 (2017) 42–; doi:10.1039/C6NJ02622B

data_7055835
_publ_section_title
;
 The C&#xE001;N&#x22EF;C--X \s-hole interaction acts as a conformational
 lock
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              42
_journal_paper_doi               10.1039/C6NJ02622B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C10 H9 N3 O2'
_chemical_formula_sum            'C10 H9 N3 O2'
_chemical_formula_weight         203.20
_chemical_name_systematic
;
2-cyano-N'-[(1E)-(4-hydroxyphenyl)methylidene]acetohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-21 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_cell_volume                     996.55(15)
_computing_cell_refinement       'Bruker SAINT(Bruker, 2002)'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -21
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0538
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7055835--7055836.cif.'
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