α,β-Didehydroamino acid derivatives with an isoxazolyl or a pyrazolyl moiety: The effect of substituents and reaction conditions on their stereoselective formation from 2H-pyran-2-ones
Lidija Vraniar; Anton Meden; Slovenko Polanc; Marijan Koevar; J. Chem. Soc., Perkin Trans. 1  (2002) 675–681; doi:10.1039/b107624h

data_7204243
_publ_section_title
;
 \a,\b-Didehydroamino acid derivatives with an isoxazolyl or a
 pyrazolyl moiety: The effect of substituents and reaction conditions
 on their stereoselective formation from 2H-pyran-2-ones
;
_journal_issue                   5
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              675
_journal_page_last               681
_journal_paper_doi               10.1039/b107624h
_journal_year                    2002
_chemical_formula_moiety         'C24 H19 N7 O1'
_chemical_formula_sum            'C24 H19 N7 O'
_chemical_formula_weight         421.46
_chemical_melting_point          503
_chemical_name_systematic
;
N-{(Z)-2-[3-methyl-5-phenyl-1-(1,2,4-triazolo[4,3-b]pyridazin-6-yl)
-1H-pyrazol-4-yl]ethenyl}benzamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             00-04-03
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.967(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   24.8950(10)
_cell_length_b                   16.4810(10)
_cell_length_c                   10.2980(10)
_cell_measurement_reflns_used    12461
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1
_cell_volume                     4215.1(5)
_computing_cell_refinement       'DENZO SCALEPACK'
_computing_data_collection       'Nonius Kappa CCD collection software'
_computing_data_reduction        'DENZO SCALEPACK xtal ADDREF SORTRF'
_computing_molecular_graphics    'ORTEP included in xtal'
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Phi, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         26.37
_exptl_absorpt_coefficient_mu    .087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       DMF/EtOH
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .403
_refine_diff_density_min         -.376
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2722
_refine_ls_R_factor_all          .115
_refine_ls_R_factor_gt           .066
_refine_ls_shift/su_max          .0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, Regina'
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .045
_reflns_Friedel_coverage         0
_reflns_number_gt                2722
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_reflns_threshold_expression     'F    > 3.00 sig(F   )'
_cod_data_source_file            b107624h.txt
_cod_data_source_block           Z-6d
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_original_formula_sum        'C24 H19 N7 O1'
_cod_database_code               7204243