Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium
Korkmaz, Ufuk; Bulut, Iclal; Bulut, Ahmet; Acta Crystallographica Section E 72 (2016) 998–1001; doi:10.1107/S2056989016009725

data_2241734
_publ_section_title
;
 Crystal structure of
 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium
;
_journal_coeditor_code           XU5888
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1107/S2056989016009725
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H10 N2 O3'
_chemical_formula_moiety         'C10 H10 N2 O3'
_chemical_formula_sum            'C10 H10 N2 O3'
_chemical_formula_weight         206.20
_chemical_melting_point          544
_chemical_name_systematic
2-Ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.848(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7940(4)
_cell_length_b                   14.4120(9)
_cell_length_c                   14.5360(9)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4374
_cell_measurement_theta_min      3.9785
_cell_volume                     1002.04(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset) Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5496
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         3.987
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0793P)^2^+0.4930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2469
_reflns_number_gt                1363
_reflns_number_total             3048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5888sup1.cif
_cod_data_source_block           I
_cod_database_code               2241734
_shelx_hkl_checksum              25220
_shelx_res_checksum              79305
_cod_database_fobs_code 2241734