Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives
Osorio, Luis F. B.; Carvalho, Samir A.; da Silva, Edson F.; Fraga, Carlos A. M.; Wardell, Solange M. S. V.; Milne, Bruce F.; Wardell, James L.; Harrison, William T. A.; Acta Crystallographica Section E 74 (2018) 380–384; doi:10.1107/S2056989018002876

data_2242394
_publ_section_title
;
 Different molecular conformations in the crystal structures of three
 5-nitroimidazolyl derivatives
;
_journal_coeditor_code           MW2136
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              380
_journal_page_last               384
_journal_paper_doi               10.1107/S2056989018002876
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C12 H12 N4 O3'
_chemical_formula_moiety         'C12 H12 N4 O3'
_chemical_formula_sum            'C12 H12 N4 O3'
_chemical_formula_weight         260.26
_chemical_name_systematic
;
(<i>E</i>)-1-Methyl-5-nitro-1<i>H</i>-imidazole-2-carbaldehyde
<i>O</i>-benzyloxime
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
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_cell_formula_units_Z            4
_cell_length_a                   7.6399(5)
_cell_length_b                   10.5071(7)
_cell_length_c                   14.9243(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1186.53(14)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2012)
;
_computing_data_collection
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CrystalClear (Rigaku, 2012)
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CrystalClear (Rigaku, 2012)
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ORTEP-3 for Windows (Farrugia, 2012)
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publCIF (Westrip, 2010)
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>FS_ABSCOR</i>; Rigaku, 2013)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.07
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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^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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