1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
El Hafi, Mohamed; Lahmidi, Sanae; Boulhaoua, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180483–; doi:10.1107/S2414314618004832

data_1549176
_publ_section_title
;
 1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
;
_journal_coeditor_code           HB4222
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180483
_journal_paper_doi               10.1107/S2414314618004832
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C6 H6 N4 O'
_chemical_formula_moiety         'C6 H6 N4 O'
_chemical_formula_sum            'C6 H6 N4 O'
_chemical_formula_weight         150.15
_chemical_name_systematic
;
1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.396(4)
_cell_angle_beta                 92.812(4)
_cell_angle_gamma                92.361(4)
_cell_formula_units_Z            2
_cell_length_a                   3.8342(2)
_cell_length_b                   5.5701(3)
_cell_length_c                   15.0346(9)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1926
_cell_measurement_theta_min      2.9483
_cell_volume                     319.83(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>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.956
_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  0.0266
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2352
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.320
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0552P)^2^+0.1016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1037
_reflns_number_total             1191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4222sup1.cif
_cod_data_source_block           I
_cod_database_code               1549176
_cod_database_fobs_code          1549176
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              37723
_shelx_res_checksum              71756