Enhancement of cell uptake and antitumor activity of selenadiazole derivatives through interaction and delivery by serum albumin
Deng, Shulin; Zeng, Delong; Luo, Yi; Zhao, Jianfu; Li, Xiaoling; Zhao, Zhennan; Chen, Tianfeng; RSC Adv. 7 (2017) 16721–; doi:10.1039/C6RA28801D

data_7227861
_publ_section_title
;
 Enhancement of cell uptake and antitumor activity of selenadiazole
 derivatives through interaction and delivery by serum albumin
;
_journal_issue                   27
_journal_name_full               'RSC Adv.'
_journal_page_first              16721
_journal_paper_doi               10.1039/C6RA28801D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C10 H10 N2 O2 Se'
_chemical_formula_sum            'C10 H10 N2 O2 Se'
_chemical_formula_weight         269.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-11-11 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.119(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9362(9)
_cell_length_b                   4.53698(16)
_cell_length_c                   23.8161(11)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.6698
_cell_measurement_theta_min      3.4646
_cell_volume                     2195.83(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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      293(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -83.00  -53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.9934  178.0000   60.0000 30

  2 omega   14.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       32.9934   57.0000    0.0000 88

  3 omega   49.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       32.9934 -178.0000  -30.0000 61

  4 omega   35.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       32.9934  178.0000 -180.0000 56

  5 omega   29.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  120.0000 27

  6 omega   34.00  112.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000   60.0000 78

  7 omega   67.00  157.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   45.0000  150.0000 90

  8 omega   37.00  102.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000    0.0000 65

  9 omega   24.00   63.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -120.0000 39

 10 omega  139.00  164.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   15.0000    0.0000 25

 11 omega   21.00   66.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000    0.0000 45

 12 omega   68.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   45.0000  -90.0000 42

 13 omega   28.00   60.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000   30.0000 32

 14 omega   19.00   64.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000   30.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0472722000
_diffrn_orient_matrix_UB_12      0.0784249000
_diffrn_orient_matrix_UB_13      -0.0647133000
_diffrn_orient_matrix_UB_21      -0.0440097000
_diffrn_orient_matrix_UB_22      -0.2638679000
_diffrn_orient_matrix_UB_23      0.0005657000
_diffrn_orient_matrix_UB_31      -0.0396239000
_diffrn_orient_matrix_UB_32      0.1990687000
_diffrn_orient_matrix_UB_33      0.0262453000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6476
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.762
_diffrn_reflns_theta_max         62.762
_diffrn_reflns_theta_min         3.468
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0895P)^2^+0.3005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2859
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra28801d2.cif
_cod_data_source_block           PBS
_cod_depositor_comments
;

2017-11-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H20 N4 O4 Se2'
_cod_original_formula_weight         538.32
_cod_original_formula_moiety         'C10 H7 N2 O2 Se, C10 H10 N2 O2 Se'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2195.84(18)
_cod_database_code               7227861
_exptl_absorpt_special_details   acicular
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C8_$1-C9_$1
 with sigma of 0.005
 Se1-N4 \\sim N1-Se2
 with sigma of 0.005
 N4-Se1 \\sim Se2-N1
 with sigma of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C12(H12a,H12b), C13(H13a,H13b)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20)
3.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'