Theoretical insight into the disordered structure of (Z)-2-[(E)-(4-methoxybenzylidene)hydrazinylidene]-1,2-diphenylethanone: the role of noncovalent interactions.
Tan, Xue Jie; Wang, Di; Lei, Xu Gang; Chen, Jun Peng; Acta crystallographica. Section C, Structural chemistry 74 (2018) 1058–1067; doi:10.1107/S2053229618009762

data_2311991
_publ_section_title
;
 Theoretical insight into the disordered structure of
 (Z)-2-[(E)-(4-methoxybenzylidene)hydrazinylidene]-1,2-diphenylethanone:
 the role of noncovalent interactions.
;
_journal_coeditor_code           JX3017
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1058
_journal_page_last               1067
_journal_paper_doi               10.1107/S2053229618009762
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C22 H18 N2 O2'
_chemical_formula_moiety         'C22 H18 N2 O2'
_chemical_formula_sum            'C22 H18 N2 O2'
_chemical_formula_weight         342.38
_chemical_melting_point          419.4(2)
_chemical_name_common
;
(Z)-2-((E)-(4-methoxybenzylidene)hydrazono)-1,2-diphenylethanone
;
_chemical_name_systematic
(<i>Z</i>)-2-[(<i>E</i>)-(4-Methoxybenzylidene)hydrazinylidene]-1,2-diphenylethanone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_cell_angle_alpha                90
_cell_angle_beta                 102.512(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2650(6)
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;
SMART (Bruker, 2000)
;
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;
SMART (Bruker, 2000)
;
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;
SAINT (Bruker, 2000)
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SHELXTL (Bruker, 2000), PLATON (Spek, 2009),
DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 2012)
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SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
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SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
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SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_min       -19
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;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            yellow
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;
SHELXL2016 (Sheldrick, 2015b)
;
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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^)+(0.0578P)^2^+0.2286P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3017sup1.cif
_cod_data_source_block           o-MHDE
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311991
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.940
_shelx_hkl_checksum              86701
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