Crystal structure of 1-methylimidazole 3-oxide monohydrate
Frampton, Christopher S.; Murray, James I.; Spivey, Alan C.; Acta Crystallographica Section E 73 (2017) 372–374; doi:10.1107/S2056989017002079

data_2242261
_publ_section_title
;
 Crystal structure of 1-methylimidazole 3-oxide monohydrate
;
_journal_coeditor_code           HB7643
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              372
_journal_page_last               374
_journal_paper_doi               10.1107/S2056989017002079
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C4 H6 N2 O, H2 O'
_chemical_formula_moiety         'C4 H6 N2 O, H2 O'
_chemical_formula_sum            'C4 H8 N2 O2'
_chemical_formula_weight         116.12
_chemical_name_common
;
Murray <i>N</i>-oxide catalyst
;
_chemical_name_systematic
;
1-Methylimidazole 3-<i>N</i>-oxide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 112.402(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5941(6)
_cell_length_b                   10.0703(6)
_cell_length_c                   7.8286(6)
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      74.77
_cell_measurement_theta_min      6.29
_cell_volume                     553.51(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al</i>.,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>Mercury</i> (Macrae <i>et al</i>.,
2008)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXD2014 (Sheldrick et al., 2001)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 5.2921
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SuperNova, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2067
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.338
_diffrn_reflns_theta_min         6.114
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Lath
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1241
_reflns_number_total             1386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7643sup1.cif
_cod_data_source_block           I
_cod_database_code               2242261
_cod_database_fobs_code          2242261
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              91036
_shelx_res_checksum              92943
_shelxl_version_number           2014/6