One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors
Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.; Acta Crystallographica Section B 72 (2016) 335–343; doi:10.1107/S2052520616005060

data_2107506
_publ_section_title
;
 One-pot green synthesis of biologically relevant novel
 spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on
 their spectral and X-ray crystallographic behaviors
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              335
_journal_page_last               343
_journal_paper_doi               10.1107/S2052520616005060
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C19 H20 F N5 O3 S'
_chemical_formula_sum            'C19 H20 F N5 O3 S'
_chemical_formula_weight         417.46
_chemical_name_systematic
;
6'-amino-5-fluoro-2-oxo-3'-propyl-2'H-spiro
[indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_c                   12.166(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0150
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_cell_volume                     1064.7(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction,2010)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek,2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7947
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_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crys Alis Red'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_refine_diff_density_max         0.603
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                3075
_reflns_number_total             4181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5086sup1.cif
_cod_data_source_block           gbbb7-100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2107505--2107507.cif.
;
_cod_database_code               2107506
_cod_database_fobs_code          2107506