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_7227637
_publ_section_title
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 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         '0.5(C30 H24 Br4 Cd2 N4 O2)'
_chemical_formula_sum            'C15 H12 Br2 Cd N2 O'
_chemical_formula_weight         508.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.876(6)
_cell_angle_beta                 98.487(4)
_cell_angle_gamma                107.037(6)
_cell_formula_units_Z            4
_cell_length_a                   7.2618(3)
_cell_length_b                   11.2036(10)
_cell_length_c                   20.2141(11)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6420
_cell_measurement_theta_min      3.8750
_cell_volume                     1544.48(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -28.00   70.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139   19.0000  150.0000 98

  2 omega  -14.00   27.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -99.0000  -90.0000 41

  3 omega  -85.00   12.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -38.0000  -30.0000 97

  4 omega  -77.00  -48.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.4139  -38.0000  -90.0000 29

  5 omega  -46.00   39.00   1.0000   77.5000
omega____ theta____ kappa____ phi______ frames
    -       12.1327  -57.0000 -150.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0400221000
_diffrn_orient_matrix_UB_12      0.0616993000
_diffrn_orient_matrix_UB_13      0.0171909000
_diffrn_orient_matrix_UB_21      0.0772307000
_diffrn_orient_matrix_UB_22      -0.0176898000
_diffrn_orient_matrix_UB_23      0.0181854000
_diffrn_orient_matrix_UB_31      0.0565793000
_diffrn_orient_matrix_UB_32      0.0180429000
_diffrn_orient_matrix_UB_33      -0.0254923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11894
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3548
_exptl_crystal_size_mid          0.2105
_exptl_crystal_size_min          0.0495
_refine_diff_density_max         3.394
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1433P)^2^+4.0359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9405
_reflns_number_total             11894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra26779c2.cif
_cod_data_source_block           Compound_6_as_v
_cod_original_cell_volume        1544.46(18)
_cod_database_code               7227637
_shelxl_version_number           2013-4
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4621(16) 0.5379(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C8' \\sim C9': within 2A with sigma of 0.001 and sigma for terminal atoms of
0.01
Uanis(N12') = Uanis(O11')
Uanis(C3') = Uanis(C2')
Uanis(N12) = Uanis(O11) = Uanis(Cd13)
Uanis(C13) = Uanis(C3) = Uanis(C2)
Uanis(N1) = Uanis(C4)
Uanis(C6) = Uanis(C9)
Uanis(C7') = Uanis(C8') = Uanis(C6') = Uanis(C9')
Uanis(C18) = Uanis(C17) = Uanis(C16)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C14'(H14'), C15'(H15'),
 C16'(H16'), C17'(H17'), C18'(H18')
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'