Information card for entry 1100675

Structure parameters

• Common name: 5hthalid
• Chemical name: 5'-Hydroxythalidomide
• Formula: C13 H10 N2 O5
• Calculated formula: C13 H10 N2 O5
• SMILES: C1(=O)N(C(=O)c2ccccc12)[C@@H]1C(=O)NC(=O)[C@@H](C1)O.C1(=O)N(C(=O)c2ccccc12)[C@H]1C(=O)NC(=O)[C@H](C1)O
• Title of publication: Crystal Structure of 5'-Hydroxythalidomide In Vivo Metabolite of Thalidomide in Humans
• Authors of publication: Doi, Mitsunobu; Ijiri, Yoshio; Akagi, Masao; Uenishi, Miharu; Urata, Hidehito
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x51 - x52
• a: 21.724 ± 0.0017 Å
• b: 7.9633 ± 0.0006 Å
• c: 13.6074 ± 0.0011 Å
• α: 90°
• β: 95.924 ± 0.001°
• γ: 90°
• Cell volume: 2341.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No