Crystal Structure of 5'-Hydroxythalidomide In Vivo Metabolite of Thalidomide in Humans
Doi, Mitsunobu; Ijiri, Yoshio; Akagi, Masao; Uenishi, Miharu; Urata, Hidehito; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x51–x52; doi:10.2116/analscix.19.x51

data_1100675
_publ_section_title
;
 Crystal Structure of 5'-Hydroxythalidomide In Vivo Metabolite of
 Thalidomide in Humans
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x51
_journal_page_last               x52
_journal_paper_doi               10.2116/analscix.19.x51
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C13 H10 N2 O5'
_chemical_formula_sum            'C13 H10 N2 O5'
_chemical_formula_weight         274.23
_chemical_name_common            5hthalid
_chemical_name_systematic        5'-Hydroxythalidomide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7240(17)
_cell_length_b                   7.9633(6)
_cell_length_c                   13.6074(11)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.7
_cell_volume                     2341.4(3)
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measurement_device_type  'Bruker AXS, SMART APEX area detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9927
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 9927
_diffrn_standards_interval_time  360
_diffrn_standards_number         135
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+5.7973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2661
_reflns_number_total             2770
_reflns_threshold_expression     I>2\s(I)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1100675