5,5a-Diallyl-5,5a,13,14-tetrahydro-12<i>H</i>-di-1,3-benzimidazolo[1,2-<i>a</i>;1',2'-<i>c</i>][1,4]diazepine
Sema Öztürk Yıldırım; Mehmet Akkurt; Ülkü Yılmaz; Hasan Küçükbay; Vickie McKee; Acta Crystallographica Section E 62 (2006) o5697–o5698; doi:10.1107/S1600536806048690

data_2211518
_publ_section_title
5,5a-Diallyl-5,5a,13,14-tetrahydro-12<i>H</i>-di-1,3-benzimidazolo[1,2-<i>a</i>;1',2'-<i>c</i>][1,4]diazepine
_journal_coeditor_code           LH2246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5697
_journal_page_last               o5698
_journal_paper_doi               10.1107/S1600536806048690
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H24 N4'
_chemical_formula_moiety         'C23 H24 N4'
_chemical_formula_sum            'C23 H24 N4'
_chemical_formula_weight         356.46
_chemical_name_systematic
;
5,5a-Diallyl-5,5a,13,14-tetrahydro-12H-di-1,3-
benzimidazolo[1,2-a;1',2'-c][1,4]diazepine
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1810(13)
_cell_length_b                   8.304(5)
_cell_length_c                   8.878(8)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.45
_cell_volume                     1856(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEXII (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18216
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.4382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2334
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2246.cif
_cod_data_source_block           2
_cod_database_code               2211518
_cod_database_fobs_code          2211518