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_7112733
_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           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-26T09:49:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.335(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0529(6)
_cell_length_b                   16.0380(8)
_cell_length_c                   12.8344(7)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0751
_cell_measurement_theta_min      2.8673
_cell_volume                     1625.26(17)
_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
;
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 0.992
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0052467826
_diffrn_orient_matrix_UB_12      -0.022419805
_diffrn_orient_matrix_UB_13      -0.0483654923
_diffrn_orient_matrix_UB_21      -0.0203905115
_diffrn_orient_matrix_UB_22      0.0375469308
_diffrn_orient_matrix_UB_23      -0.0291188059
_diffrn_orient_matrix_UB_31      0.0875355296
_diffrn_orient_matrix_UB_32      0.0074080491
_diffrn_orient_matrix_UB_33      0.0016902906
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17482
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     539
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3163
_reflns_number_total             5757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1md00184a.txt
_cod_data_source_block           ysy465
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7112733