A novel substrate directed multicomponent reaction for the syntheses of tetrahydro-spiro[pyrazolo[4,3-f]quinoline]-8,5′-pyrimidines and tetrahydro-pyrazolo[4,3-f]pyrimido[4,5-b]quinolines via selective multiple C–C bond formation under metal-free conditions
Patel, Divyang M.; Patel, Hetal J.; Padrón, José M.; Patel, Hitendra M.; RSC Advances 10 (2020) 19600–19609; doi:10.1039/D0RA02990D

data_7240580
_publ_section_title
;
 A novel substrate directed multicomponent reaction for the syntheses of
 tetrahydro-spiro[pyrazolo[4,3-f]quinoline]-8,5&#x2032;-pyrimidines and
 tetrahydro-pyrazolo[4,3-f]pyrimido[4,5-b]quinolines via selective
 multiple C--C bond formation under metal-free conditions
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              19600
_journal_page_last               19609
_journal_paper_doi               10.1039/D0RA02990D
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H27 N5 O5'
_chemical_formula_sum            'C29 H27 N5 O5'
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_space_group_name_H-M_alt        'P 21 21 21'
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_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.3
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_computing_cell_refinement       'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_data_collection       'APEX3 INC. BRUKER SOFTWARE PACKAGE'
_computing_data_reduction        'SAINT V8.38A (BRUKER AXS INC.,2017)'
_computing_molecular_graphics    'ORTEP,MERCURY AND PLATON'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXLT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON-200'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         2.326
_diffrn_source                   'FINE FOCUS SEALED TUBE'
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_exptl_absorpt_process_details   SADABS-2016/2
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_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       'BLOCK TYPE'
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_exptl_crystal_size_max          0.396
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_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(5)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0801P)^2^+0.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4174
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra02990d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'UNK' was changed
to 'unk' 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.

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 7240580--7240582.cif.
;
_cod_original_cell_volume        2492.0(5)
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