<i>N</i>-{(1<i>E</i>)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]methylene}-1<i>H</i>-imidazole-1-carboxamide
Viktor Kettmann; Jan Světlík; Jiří Kubišta; Acta Crystallographica Section C 60 (2004) o431–o433; doi:10.1107/S010827010400890X

data_2014028
_publ_section_title
<i>N</i>-{(1<i>E</i>)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]methylene}-1<i>H</i>-imidazole-1-carboxamide
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o431
_journal_page_last               o433
_journal_paper_doi               10.1107/S010827010400890X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H18 N6 O'
_chemical_formula_moiety         'C16 H18 N6 O'
_chemical_formula_sum            'C16 H18 N6 O'
_chemical_formula_weight         310.36
_chemical_melting_point          720
_chemical_name_systematic
;
N-{(1E)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-
yl]methylene}-1H-imidazole-1-carboxamide
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.322(5)
_cell_length_b                   32.322(5)
_cell_length_c                   8.084(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     7314(2)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Siemens, 1991) '
_computing_data_reduction        'XSCANS '
_computing_molecular_graphics    'PLUTON (Spek, 1992) '
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4 diffractometer '
_diffrn_measurement_method       \w/2\q
_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  0.0404
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3678
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+2.798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2061
_reflns_number_total             2872
_reflns_threshold_expression     ' I>2\s(I) '
_cod_data_source_file            jz1613.cif
_cod_data_source_block           VI
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2014028
_cod_database_fobs_code          2014028