Ethyl 3-{5-[(diethylamino)methyl]isoxazol-3-yl}-2-phenylpyrazolo[1,5-<i>a</i>]pyridine-5-carboxylate
Meng, Qing-Yang; Jia, Jiong; Yin, Ling; Zhan, Fu-Xu; Wang, Jian-Wu; Acta Crystallographica Section E 66 (2010) o723–; doi:10.1107/S1600536810004174

data_2225592
_publ_section_title
;
 Ethyl
 3-{5-[(diethylamino)methyl]isoxazol-3-yl}-2-phenylpyrazolo[1,5-<i>a</i>]pyridine-5-carboxylate
;
_journal_coeditor_code           IS2515
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o723
_journal_paper_doi               10.1107/S1600536810004174
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H26 N4 O3'
_chemical_formula_moiety         'C24 H26 N4 O3'
_chemical_formula_sum            'C24 H26 N4 O3'
_chemical_formula_weight         418.49
_chemical_name_systematic
;
Ethyl 3-{5-[(diethylamino)methyl]isoxazol-3-yl}-2-
phenylpyrazolo[1,5-<i>a</i>]pyridine-5-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.600(2)
_cell_angle_beta                 95.514(2)
_cell_angle_gamma                95.637(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1250(7)
_cell_length_b                   13.1425(16)
_cell_length_c                   13.7139(16)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.45
_cell_volume                     1090.6(2)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+0.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                2842
_reflns_number_total             3800
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2515.cif
_cod_data_source_block           I
_cod_database_code               2225592
_cod_database_fobs_code          2225592