6-(2-Hydroxybenzoyl)-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidine
Quesada, Antonio; Cannon, Debbie; Quiroga, Jairo; Mejía, Diana; Insuasty, Braulio; Abonia, Rodrigo; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson; Acta Crystallographica Section E 57 (2001) o187–o188; doi:10.1107/S1600536801001714

data_2200183
_publ_section_title
;
 6-(2-Hydroxybenzoyl)-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o187
_journal_page_last               o188
_journal_paper_doi               10.1107/S1600536801001714
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H13 N3 O2'
_chemical_formula_sum            'C19 H13 N3 O2'
_chemical_formula_weight         315.32
_chemical_melting_point          590
_chemical_name_systematic
;
6-(2-hydroxybenzoyl)-2-phenylpyrazolo[1,5-a]pyrimidine
;
_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                 94.7970(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6606(2)
_cell_length_b                   11.7048(5)
_cell_length_c                   21.6815(10)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1431.50(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  KappaCCD
_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           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_av_sigmaI/netI    .0539
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    .098
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         .259
_refine_diff_density_min         -.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .0742
_refine_ls_R_factor_gt           .0458
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0846P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1360
_reflns_number_gt                2168
_reflns_number_total             3032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6046.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200183
_cod_database_fobs_code          2200183