Crystal structure of 3,5-bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
Lefrada, Leila; Bouchemma, Ahcene; Bouacida, Sofiane; Claiser, Nicolas; Souhassou, Mohamed; Acta Crystallographica Section E 70 (2014) o1061–o1062; doi:10.1107/S1600536814019060

data_2239941
_publ_section_title
;
 Crystal structure of
 3,5-bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
;
_journal_coeditor_code           LH5723
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1061
_journal_page_last               o1062
_journal_paper_doi               10.1107/S1600536814019060
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H21 Cl2 N3'
_chemical_formula_moiety         'C18 H21 Cl2 N3'
_chemical_formula_sum            'C18 H21 Cl2 N3'
_chemical_formula_weight         350.28
_chemical_name_common
3,5-Bis(4-Chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
_chemical_name_systematic
;
3,5-Bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.570(3)
_cell_angle_beta                 91.946(2)
_cell_angle_gamma                99.055(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0785(3)
_cell_length_b                   10.3190(6)
_cell_length_c                   14.4360(8)
_cell_measurement_reflns_used    13346
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      1.48
_cell_volume                     893.19(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13643
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.4673
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.4130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2751
_reflns_number_total             3448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5723sup1.cif
_cod_data_source_block           I
_cod_database_code               2239941
_cod_database_fobs_code          2239941