Synthesis of pyrazolo[1,5-c]quinazoline derivatives through the copper-catalyzed domino reaction of o-alkenyl aromatic isocyanides with diazo compounds.
Liu, Lu; Li, Lei; Mao, Shukuan; Wang, Xin; Zhou, Ming-Dong; Zhao, Yu-Long; Wang, He; Chemical communications (Cambridge, England) 56 (2020) 7665–7668; doi:10.1039/d0cc00594k

data_7126632
_publ_section_title
;
 Synthesis of pyrazolo[1,5-c]quinazoline derivatives through the
 copper-catalyzed domino reaction of o-alkenyl aromatic isocyanides with
 diazo compounds.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7665
_journal_page_last               7668
_journal_paper_doi               10.1039/d0cc00594k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34
_chemical_name_systematic
'ethyl 1-phenylpyrazolo[1,5-c]quinazoline-2-carboxylate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.993(9)
_cell_angle_beta                 99.436(10)
_cell_angle_gamma                97.900(9)
_cell_formula_units_Z            4
_cell_length_a                   9.346(2)
_cell_length_b                   12.963(3)
_cell_length_c                   13.931(4)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.5206
_cell_measurement_theta_min      2.2494
_cell_volume                     1579.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18650
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.426
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     435
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                2968
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00594k2.cif
_cod_data_source_block           wh12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126632.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C38 H30 N6 O4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     634.68
_cod_database_code               7126632
_shelx_res_checksum              88990