2-Hydroxyphenyl 2-methylpyrazolo[1,5-<i>a</i>]pyrimidin-6-yl ketone
Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Mejía, Diana; Nogueras, Manuel; Sánchez, Adolfo; Cobo, Justo; Low, John Nicolson; Acta Crystallographica Section C 56 (2000) 1455–1456; doi:10.1107/S0108270100012324

data_2011614
_publ_section_title
;
 2-Hydroxyphenyl 2-methylpyrazolo[1,5-<i>a</i>]pyrimidin-6-yl ketone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1455
_journal_page_last               1456
_journal_paper_doi               10.1107/S0108270100012324
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H11 N3 O2'
_chemical_formula_sum            'C14 H11 N3 O2'
_chemical_formula_weight         253.26
_chemical_name_systematic
;
2-Hydroxyphenyl 2-methylpyrazolo[1,5-a]pyrimidin-6-yl ketone
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6004(2)
_cell_length_b                   11.8172(5)
_cell_length_c                   17.865(7)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.64
_cell_volume                     1168.7(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .068
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8919
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_T_max  .993
_exptl_absorpt_correction_T_min  .980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .08
_refine_diff_density_max         .207
_refine_diff_density_min         -.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .144
_reflns_number_gt                1681
_reflns_number_total             2591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1109.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1168.67(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011614
_cod_database_fobs_code          2011614