3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
Zeng, Xiao-Hua; Deng, Shou-Heng; Wang, Hong-Mei; Zheng, Ai-Hua; Chen, Ping; Acta Crystallographica Section E 66 (2010) o3140–o3141; doi:10.1107/S1600536810045575

data_2228534
_publ_section_title
;
 3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
;
_journal_coeditor_code           RZ2509
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3140
_journal_page_last               o3141
_journal_paper_doi               10.1107/S1600536810045575
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H23 N5 O2'
_chemical_formula_moiety         'C18 H23 N5 O2'
_chemical_formula_sum            'C18 H23 N5 O2'
_chemical_formula_weight         341.41
_chemical_melting_point          364
_chemical_name_systematic
;
3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-
7(6<i>H</i>)-one
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.328(6)
_cell_length_b                   14.818(3)
_cell_length_c                   8.7995(16)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.56
_cell_volume                     3693.7(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18673
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0532P)^2^+2.6669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                2842
_reflns_number_total             3346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2509.cif
_cod_data_source_block           I
_cod_original_cell_volume        3693.7(12)
_cod_database_code               2228534
_cod_database_fobs_code          2228534