Crystal structure of 6,9-dimethyl-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one 0.40-hydrate
Harmaoui, Abdellah; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o1–o2; doi:10.1107/S2056989014025687

data_2240279
_publ_section_title
;
 Crystal structure of
 6,9-dimethyl-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one
 0.40-hydrate
;
_journal_coeditor_code           RZ5141
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1
_journal_page_last               o2
_journal_paper_doi               10.1107/S2056989014025687
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H9 N5 O, 0.4H2 O'
_chemical_formula_moiety         'C7 H9 N5 O, 0.4(H2 O)'
_chemical_formula_sum            'C7 H9.8 N5 O1.4'
_chemical_formula_weight         186.44
_chemical_name_systematic
'6,9-Dimethyl-7<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one 0.40-hydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.615(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4970(18)
_cell_length_b                   11.4527(18)
_cell_length_c                   14.867(2)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.59
_cell_volume                     1844.0(5)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14175
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0565P)^2^+1.2827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1600
_reflns_number_total             2039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5141sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1843.9(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H9.80 N5 O1.40'
_cod_database_code               2240279
_cod_database_fobs_code          2240279