Conformational stabilization of isatin Schiff bases – biologically active chemical probes
Smirnov, Andrey S.; Nikolaev, Dmitriy N.; Gurzhiy, Vlad V.; Smirnov, Sergey N.; Suslonov, Vitaliy S.; Garabadzhiu, Alexander V.; Davidovich, Pavel B.; RSC Adv. 7 (2017) 10070–; doi:10.1039/C6RA26779C

data_7227633
_publ_section_title
;
 Conformational stabilization of isatin Schiff bases&#x00A0;--
 biologically active chemical probes
;
_journal_issue                   17
_journal_name_full               'RSC Adv.'
_journal_page_first              10070
_journal_paper_doi               10.1039/C6RA26779C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C17 H16 N2 O'
_chemical_formula_sum            'C17 H16 N2 O'
_chemical_formula_weight         264.32
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.23 svn.r3337 for OlexSys, GUI svn.r5217)
;
_audit_update_record
;
2016-09-22 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.182(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2483(3)
_cell_length_b                   8.1749(2)
_cell_length_c                   16.2529(6)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1060
_cell_measurement_theta_min      3.2150
_cell_volume                     1330.99(7)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -96.00  -54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4031  -38.0000  -30.0000 42

  2 omega  -91.00  -35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4031 -178.0000   90.0000 56

  3 omega  -63.00  -37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4031 -178.0000  120.0000 26

  4 omega   -4.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4968   77.0000   30.0000 97

  5 omega   58.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4968  178.0000 -150.0000 41

  6 omega  -92.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4031  -57.0000  150.0000 65

  7 omega  -43.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4031   57.0000   30.0000 86

  8 omega   27.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4968  -77.0000   30.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0135527000
_diffrn_orient_matrix_UB_12      -0.0634800000
_diffrn_orient_matrix_UB_13      0.0303766000
_diffrn_orient_matrix_UB_21      -0.0411905000
_diffrn_orient_matrix_UB_22      0.0391882000
_diffrn_orient_matrix_UB_23      0.0240093000
_diffrn_orient_matrix_UB_31      -0.0559987000
_diffrn_orient_matrix_UB_32      -0.0442834000
_diffrn_orient_matrix_UB_33      -0.0222132000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.802
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96561
_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            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0442P)^2^+0.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2689
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra26779c2.cif
_cod_data_source_block           Compound_2_as32
_cod_original_cell_volume        1330.99(8)
_cod_database_code               7227633
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;