2-[4-(4,5-Dihydro-1<i>H</i>-pyrrol-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-imidazole
Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi; Acta Crystallographica Section E 64 (2008) o2406–; doi:10.1107/S160053680803818X

data_2220374
_publ_section_title
2-[4-(4,5-Dihydro-1<i>H</i>-pyrrol-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-imidazole
_journal_coeditor_code           TK2331
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2406
_journal_paper_doi               10.1107/S160053680803818X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H14 N4'
_chemical_formula_moiety         'C12 H14 N4'
_chemical_formula_sum            'C12 H14 N4'
_chemical_formula_weight         214.27
_chemical_melting_point          312
_chemical_name_systematic
;
2-[4-(4,5-Dihydro-1<i>H</i>-pyrrol-2-yl)-phenyl]-4,5-dihydro-1<i>H</i>-imidazole
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.414(2)
_cell_angle_beta                 93.885(2)
_cell_angle_gamma                94.207(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8863(2)
_cell_length_b                   5.1472(2)
_cell_length_c                   10.2295(4)
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.5
_cell_volume                     247.522(17)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.026
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4616
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         4.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             114
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                1208
_reflns_number_total             1296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2331.cif
_cod_data_source_block           I
_cod_database_code               2220374
_cod_database_fobs_code          2220374