Nano-FGT: A Green and Sustainable Catalyst for The Synthesis of Spirooxindoles in Aqueous Medium
Jamatia, Ramen; Gupta, Ajay; Pal, Amarta Kumar; RSC Adv.  (2016) –; doi:10.1039/C5RA27552K

data_7224204
_publ_section_title
;
 Nano-FGT: A Green and Sustainable Catalyst for The Synthesis of
 Spirooxindoles in Aqueous Medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27552K
_journal_year                    2016
_chemical_formula_moiety         'C21 H15 N5 O2'
_chemical_formula_sum            'C21 H15 N5 O2'
_chemical_formula_weight         369.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2014-10-27 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.552(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0071(13)
_cell_length_b                   22.038(3)
_cell_length_c                   8.2460(11)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    291.76(10)
_cell_measurement_theta_max      28.2840
_cell_measurement_theta_min      3.9310
_cell_volume                     1798.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      291.76(10)
_diffrn_detector_area_resol_mean 16.1279
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8727
_diffrn_measurement_details
;
  1 omega   -9.00   18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.5309  -99.0000   30.0000 27

  2 omega    7.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8747   57.0000 -180.0000 64

  3 omega  -45.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8747  -57.0000 -180.0000 92

  4 omega  -17.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8747  -37.0000   30.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0063379000
_diffrn_orient_matrix_UB_12      -0.0287745000
_diffrn_orient_matrix_UB_13      -0.0364668000
_diffrn_orient_matrix_UB_21      0.0205478000
_diffrn_orient_matrix_UB_22      0.0143723000
_diffrn_orient_matrix_UB_23      -0.0693180000
_diffrn_orient_matrix_UB_31      0.0682400000
_diffrn_orient_matrix_UB_32      -0.0016364000
_diffrn_orient_matrix_UB_33      0.0381535000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7788
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3642
_exptl_crystal_description       block
_exptl_crystal_F_000             768.3317
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          1.1
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.3173
_refine_diff_density_min         -0.3895
_refine_diff_density_rms         0.0969
_refine_ls_d_res_high            0.7381
_refine_ls_d_res_low             5.7927
_refine_ls_goodness_of_fit_ref   1.2132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2132
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3229
_reflns_number_total             4087
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra27552k2.cif
_cod_data_source_block           RJ-5
_cod_database_code               7224204
_chemical_oxdiff_formula         C21H15N5O2
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C2(H2), C3(H3), C4(H4),
 C5(H5), N1(H1)
2.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c)
;