Carbon-Carbon Bond Cleavage Reaction: Synthesis of Multisubstituted Pyrazolo[1,5-a]pyrimidines.
Saikia, Pallabi; Gogoi, Sanjib; Boruah, Romesh C.; The Journal of organic chemistry 80 (2015) 6885–6889; doi:10.1021/acs.joc.5b00933

data_4031153
_publ_section_title
;
 Carbon-Carbon Bond Cleavage Reaction: Synthesis of Multisubstituted
 Pyrazolo[1,5-a]pyrimidines.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6885
_journal_page_last               6889
_journal_paper_doi               10.1021/acs.joc.5b00933
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C19 H15 N3 '
_chemical_formula_sum            'C19 H15 N3'
_chemical_formula_weight         285.35
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.494(9)
_cell_length_b                   11.707(15)
_cell_length_c                   34.23(4)
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      0.6
_cell_volume                     3003(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 29.26
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14508
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   6.395
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     427
_refine_ls_number_reflns         11472
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.1020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                11346
_reflns_number_total             6573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5b00933_si_002.cif
_cod_data_source_block           '____P-580M(2)'
_cod_depositor_comments          'Adding full bibliography for 4031153.cif.'
_cod_original_formula_sum        'C19 H15 N3 '
_cod_database_code               4031153