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_7227636
_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         'C15 H12 Br2 Hg N2 O'
_chemical_formula_sum            'C15 H12 Br2 Hg N2 O'
_chemical_formula_weight         596.67
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2015-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_audit_update_record
;
2016-09-22 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.6723(11)
_cell_length_b                   19.9737(5)
_cell_length_c                   14.0418(4)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6800
_cell_measurement_theta_min      2.8150
_cell_volume                     6516.8(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
;
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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -25.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000 -180.0000 40

  2 omega  -37.00    8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000   90.0000 45

  3 omega  -83.00  -11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -57.0000 -120.0000 72

  4 omega   40.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000  120.0000 27

  5 omega   -1.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   38.0000 -180.0000 73

  6 omega  -56.00  -31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -38.0000  120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0170314000
_diffrn_orient_matrix_UB_12      0.0292570000
_diffrn_orient_matrix_UB_13      0.0004475000
_diffrn_orient_matrix_UB_21      0.0242986000
_diffrn_orient_matrix_UB_22      -0.0200656000
_diffrn_orient_matrix_UB_23      -0.0030603000
_diffrn_orient_matrix_UB_31      -0.0071363000
_diffrn_orient_matrix_UB_32      0.0014668000
_diffrn_orient_matrix_UB_33      -0.0513891000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35683
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46856
_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    2.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.940
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0237P)^2^+73.9840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9725
_reflns_number_total             13989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2018-01-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H24 Br4 Hg2 N4 O2'
_cod_original_formula_weight         1193.35
_cod_original_formula_moiety         'C30 H24 Br4 Hg2 N4 O2'
_cod_original_formula_units_Z            8
_cod_data_source_file            c6ra26779c2.cif
_cod_data_source_block           Compound_5_lcb_003
_cod_database_code               7227636
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Uiso/Uaniso restraints and constraints
Uanis(C14C) = Uanis(C15C) = Uanis(C16C)
Uanis(C3B) = Uanis(C2B)
Uanis(C13B) = Uanis(C18B) = Uanis(C14B)
Uanis(C7A) = Uanis(C8A)
Uanis(C13A) = Uanis(C14A) = Uanis(C15A)
Uanis(C9B) = Uanis(C8B) = Uanis(C7B)
Uanis(C3) = Uanis(C2) = Uanis(O11) = Uanis(N12)
Uanis(C3A) = Uanis(C4A)
Uanis(C10A) = Uanis(N1A) = Uanis(C5A)
3.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C6C(H6C), C7A(H7A), C7C(H7C), C8A(H8A), C8C(H8C), C9A(H9A),
 C9C(H9C), C14A(H14A), C14C(H14C), C15A(H15A), C15C(H15C), C16A(H16A),
 C16C(H16C), C17A(H17A), C17C(H17C), C18A(H18A), C18C(H18C), C6B(H6B), C7B(H7B),
  C8B(H8B), C9B(H9B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B),
 C18B(H18B), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C10A(H10D,H10E,H10F), C10C(H10A,H10B,H10C), C10B(H10G,H10H,H10I), C10(H10J,
 H10K,H10L)
;