Crystal structure of dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine
Beliaev, Nikolai; Slepukhin, Pavel; IUCrData 1 (2016) x152488–; doi:10.1107/S2414314615024888

data_1542460
_publ_section_title
;
 Crystal structure of
 dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152488
_journal_paper_doi               10.1107/S2414314615024888
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C8 H12 N4 O2'
_chemical_formula_sum            'C8 H12 N4 O2'
_chemical_formula_weight         196.22
_chemical_name_systematic
;
Dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.604(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5015(12)
_cell_length_b                   23.561(3)
_cell_length_c                   7.7533(6)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.78
_cell_volume                     1905.6(4)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10647
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.121
_refine_ls_extinction_coef       0.00217(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                1523
_reflns_number_total             3875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5263sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542460.cif.'
_cod_original_cell_volume        1905.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542460
_cod_database_fobs_code          1542460