Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole
Idrissi, Ahlam; Chkirate, Karim; Abad, Nadeem; Djerrari, Bahia; Achour, Redouane; Essassi, El Mokhtar; Van Meervelt, Luc; Acta Crystallographica Section E 77 (2021) 396–401; doi:10.1107/S2056989021002723

data_2243783
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and density functional
 theory study of
 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           TX2037
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              396
_journal_page_last               401
_journal_paper_doi               10.1107/S2056989021002723
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C13 H13 N3 O'
_chemical_formula_moiety         'C13 H13 N3 O'
_chemical_formula_sum            'C13 H13 N3 O'
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_chemical_name_systematic
;
6-Methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole
;
_space_group_crystal_system      orthorhombic
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_space_group_name_H-M_alt        'P b c a'
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
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;
CrysAlisPro (Rigaku OD, 2018)
;
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;
CrysAlisPro (Rigaku OD, 2018)
;
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CrysAlisPro (Rigaku OD, 2018)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2016/4</i> (Sheldrick, 2015b)
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;
SHELXT  (Sheldrick, 2015a)
;
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'Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos'
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;
(CrysAlisPro; Rigaku OD, 2018)
;
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'w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.6658P] where P=(Fo^2^+2Fc^2^)/3'
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