4-(Diphenylmethylene)-3-pentyl-5,6-dihydro-4<i>H</i>-pyrrolo[1,2-<i>e</i>][1,2,3]triazole
Zhu, Ying-Hong; Li, Shan-Shan; Xu, Ying-Hua; Ma, Chun-An; Acta Crystallographica Section E 63 (2007) o4863–o4863; doi:10.1107/S1600536807060175

data_2216652
_publ_section_title
4-(Diphenylmethylene)-3-pentyl-5,6-dihydro-4<i>H</i>-pyrrolo[1,2-<i>e</i>][1,2,3]triazole
_journal_coeditor_code           LW2050
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4863
_journal_page_last               o4863
_journal_paper_doi               10.1107/S1600536807060175
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H25 N3'
_chemical_formula_moiety         'C23 H25 N3'
_chemical_formula_sum            'C23 H25 N3'
_chemical_formula_weight         343.46
_chemical_melting_point          .401E-305
_chemical_name_systematic
;
4-(Diphenylmethylene)-3-pentyl-5,6-dihydro-4H-pyrrolo[1,2-e][1,2,3]triazole
;
_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
_cell_angle_alpha                110.15(3)
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                92.35(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5670(17)
_cell_length_b                   9.4620(19)
_cell_length_c                   12.626(3)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     951.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material
'SHELXTL (Sheldrick, 2001) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7658
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0790P)^2^+0.0929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2760
_reflns_number_total             3390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2050.cif
_cod_data_source_block           I
_cod_database_code               2216652
_cod_database_fobs_code          2216652