7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161587–; doi:10.1107/S241431461601587X

data_1544294
_publ_section_title
;
 7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
;
_journal_coeditor_code           BH4015
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161587
_journal_paper_doi               10.1107/S241431461601587X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C30 H55 N5 O'
_chemical_formula_moiety         'C30 H55 N5 O'
_chemical_formula_sum            'C30 H55 N5 O'
_chemical_formula_weight         501.79
_chemical_name_systematic
7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.093(3)
_cell_angle_beta                 95.922(3)
_cell_angle_gamma                98.563(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8895(7)
_cell_length_b                   8.9652(7)
_cell_length_c                   19.6555(15)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5524
_cell_measurement_theta_min      5.0170
_cell_volume                     1532.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11896
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.545
_diffrn_reflns_theta_min         5.017
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                4818
_reflns_number_total             5705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1544294
_cod_database_fobs_code          1544294
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              13273
_shelx_res_checksum              9781