Novel thalidomide analogues with potent NFκB and TNF expression inhibition
Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.; MedChemComm 2 (2011) 1073–; doi:10.1039/c1md00184a

data_7112732
_publ_section_title
;
 Novel thalidomide analogues with potent NF\kB and TNF expression
 inhibition
;
_journal_issue                   11
_journal_name_full               MedChemComm
_journal_page_first              1073
_journal_paper_doi               10.1039/c1md00184a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C19 H15 N3 O4'
_chemical_formula_sum            'C19 H15 N3 O4'
_chemical_formula_weight         349.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-08T15:30:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.344(4)
_cell_angle_beta                 78.108(3)
_cell_angle_gamma                79.600(3)
_cell_formula_units_Z            8
_cell_length_a                   14.0273(5)
_cell_length_b                   16.0539(6)
_cell_length_c                   16.2753(6)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9403
_cell_measurement_theta_min      2.7901
_cell_volume                     3188.9(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0012916
_diffrn_orient_matrix_UB_12      -0.0207077
_diffrn_orient_matrix_UB_13      0.0485437
_diffrn_orient_matrix_UB_21      0.0123765
_diffrn_orient_matrix_UB_22      -0.0447196
_diffrn_orient_matrix_UB_23      -0.0002712
_diffrn_orient_matrix_UB_31      0.050426
_diffrn_orient_matrix_UB_32      0.0063525
_diffrn_orient_matrix_UB_33      -0.008397
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38940
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         18586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                12494
_reflns_number_total             18586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1md00184a.txt
_cod_data_source_block           ysy1i
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7112732