1-(2,3-Dimethoxybenzyl)-<i>N</i>-nitroimidazolidin-2-imine
Liang-Zhong Xu; Zhong-Jie Xu; Wen-Zhao Bi; Acta Crystallographica Section E 63 (2007) o4685–o4685; doi:10.1107/S1600536807055870

data_2216535
_publ_section_title
;
 1-(2,3-Dimethoxybenzyl)-<i>N</i>-nitroimidazolidin-2-imine
;
_journal_coeditor_code           HG2345
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4685
_journal_page_last               o4685
_journal_paper_doi               10.1107/S1600536807055870
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H16 N4 O4'
_chemical_formula_moiety         'C12 H16 N4 O4'
_chemical_formula_sum            'C12 H16 N4 O4'
_chemical_formula_weight         280.29
_chemical_name_systematic
;
1-(2,3-Dimethoxybenzyl)-N-nitroimidazolidin-2-imine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.102(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.949(3)
_cell_length_b                   9.152(2)
_cell_length_c                   12.312(3)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.57
_cell_volume                     1346.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7385
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1384
_reflns_number_total             2752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2345.cif
_cod_data_source_block           I
_cod_original_cell_volume        1346.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216535
_cod_database_fobs_code          2216535