2-(2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetohydrazide monohydrate
Lahmidi, Sanae; Sebbar, Nada Kheira; Boulhaoua, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; Zouihri, Hafid; IUCrData 1 (2016) x160870–; doi:10.1107/S2414314616008701

data_1543485
_publ_section_title
;
 2-(2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetohydrazide
 monohydrate
;
_journal_coeditor_code           HG4007
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160870
_journal_paper_doi               10.1107/S2414314616008701
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H11 N7 O, H2 O'
_chemical_formula_moiety         'C8 H11 N7 O, H2 O'
_chemical_formula_sum            'C8 H13 N7 O2'
_chemical_formula_weight         239.25
_chemical_name_systematic
;
2-(2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetohydrazide
monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.834(2)
_cell_angle_beta                 71.465(2)
_cell_angle_gamma                85.4780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2648(3)
_cell_length_b                   8.7228(4)
_cell_length_c                   8.9297(4)
_cell_measurement_reflns_used    7288
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      74.4267
_cell_measurement_theta_min      5.1149
_cell_volume                     531.86(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_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  0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8613
_diffrn_reflns_theta_full        69.500
_diffrn_reflns_theta_max         74.432
_diffrn_reflns_theta_min         5.115
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.2766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1966
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4007sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        531.87(4)
_cod_database_code               1543485
_cod_database_fobs_code          1543485
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              2573
_shelx_res_checksum              92667