2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
Lahmidi, Sanae; El Hafi, Mohamed; kheira Sebbar, Nada; Abad, Nadeem; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x181500–; doi:10.1107/S2414314618015006

data_1550278
_publ_section_title
;
 2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one
;
_journal_coeditor_code           HB4263
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181500
_journal_paper_doi               10.1107/S2414314618015006
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C6 H7 N5 O'
_chemical_formula_moiety         'C6 H7 N5 O'
_chemical_formula_sum            'C6 H7 N5 O'
_chemical_formula_weight         165.17
_chemical_name_systematic
;
2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                92.023(3)
_cell_angle_beta                 98.309(3)
_cell_angle_gamma                99.741(3)
_cell_formula_units_Z            4
_cell_length_a                   6.5921(14)
_cell_length_b                   8.3935(18)
_cell_length_c                   13.185(3)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.968
_cell_measurement_theta_min      2.466
_cell_volume                     710.1(3)
_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
;
<i>Mercury</i> (Macrae, <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6817
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_min         1.564
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2743
_reflns_number_total             3503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4263sup1.cif
_cod_data_source_block           I
_cod_database_code               1550278
_cod_database_fobs_code          1550278
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              60459
_shelx_res_checksum              87241