2-Amino-5-(3,4-dimethoxybenzylidene)-1-methylimidazol-4(5<i>H</i>)-one <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Tvedte, Laura M.; Smith, Kenneth L.; Patterson, Eric V.; Baughman, Russell G.; Acta Crystallographica Section C 66 (2010) o101–o103; doi:10.1107/S0108270110000181

data_2017570
_publ_section_title
;
 2-Amino-5-(3,4-dimethoxybenzylidene)-1-methylimidazol-4(5<i>H</i>)-one
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           KU3017
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o101
_journal_page_last               o103
_journal_paper_doi               10.1107/S0108270110000181
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H15 N3 O3 , C3 H7 N O'
_chemical_formula_moiety         'C13 H15 N3 O3 , C3 H7 N O'
_chemical_formula_sum            'C16 H22 N4 O4'
_chemical_formula_weight         334.38
_chemical_name_systematic
;
2-Amino-5-(3,4-dimethoxybenzylidene)-1-methylimidazol-4(5<i>H</i>)-one
<i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.327(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.617(3)
_cell_length_b                   17.2235(16)
_cell_length_c                   9.0620(10)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      3.88
_cell_volume                     1689.0(5)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3866
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                1192
_reflns_number_total             3009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017570
_cod_database_fobs_code          2017570