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_2242396
_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 H11 Br N4 O3'
_chemical_formula_moiety         'C12 H11 Br N4 O3'
_chemical_formula_sum            'C12 H11 Br N4 O3'
_chemical_formula_weight         339.16
_chemical_name_systematic
;
(<i>E</i>)-1-Methyl-5-nitro-1<i>H</i>-imidazole-2-carbaldehyde
<i>O</i>-(4-bromobenzyl) oxime
;
_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   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 104.869(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6024(2)
_cell_length_b                   12.7526(3)
_cell_length_c                   13.8954(5)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1302.05(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2012)
;
_computing_data_collection
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CrystalClear (Rigaku, 2012)
;
_computing_data_reduction
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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      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>FS_ABSCOR</i>; Rigaku, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.24
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_refine_diff_density_min         -1.034
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+1.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1403
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