2-Amino-5-(4-chlorophenyl)-1-methylimidazole
Rybakov, Victor B.; Babaev, Eugene V.; Belykh, Eugene N.; Acta Crystallographica Section E 58 (2002) o126–o128; doi:10.1107/S1600536802000284

data_2200900
_publ_section_title
;
 2-Amino-5-(4-chlorophenyl)-1-methylimidazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o126
_journal_page_last               o128
_journal_paper_doi               10.1107/S1600536802000284
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H10 Cl N3'
_chemical_formula_moiety         'C10 H10 Cl N3'
_chemical_formula_sum            'C10 H10 Cl N3'
_chemical_formula_weight         207.66
_chemical_name_systematic        ' 2-Amino-5-(4-chlorophenyl)-1-methylimidazole'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX97 (Sheldrick, 1997)'
_cell_angle_alpha                95.53(2)
_cell_angle_beta                 106.57(2)
_cell_angle_gamma                97.02(2)
_cell_formula_units_Z            8
_cell_length_a                   10.552(5)
_cell_length_b                   12.833(5)
_cell_length_c                   15.432(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      16.0
_cell_volume                     1968.9(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'WinGX98 (Farrugia, 1998) and XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1998) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .349
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .273
_refine_diff_density_min         -.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8591
_refine_ls_R_factor_gt           .0513
_refine_ls_shift/su_max          .047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w 145= 1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5308P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1333
_reflns_number_gt                5153
_reflns_number_total             8591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1969.0(18)
_cod_database_code               2200900
_cod_database_fobs_code          2200900