1-(2-Chloroethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
Khazi, Mohammed Iqbal A.; Fathima, Nikhath; Belavagi, Ningaraddi S.; Begum, Noor Shahina; Khazi, I. M.; Acta Crystallographica Section E 68 (2012) o2083–; doi:10.1107/S1600536812025184

data_2235577
_publ_section_title
;
 1-(2-Chloroethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
;
_journal_coeditor_code           PV2552
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2083
_journal_paper_doi               10.1107/S1600536812025184
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H7 Cl N4 O'
_chemical_formula_moiety         'C7 H7 Cl N4 O'
_chemical_formula_sum            'C7 H7 Cl N4 O'
_chemical_formula_weight         198.61
_chemical_name_systematic
;
1-(2-Chloroethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.64480(10)
_cell_length_b                   8.07920(10)
_cell_length_c                   22.7335(4)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.80
_cell_volume                     851.46(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       '\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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7660
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.5291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1353
_reflns_number_total             1548
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pv2552.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235577
_cod_database_fobs_code          2235577