Information card for entry 2002905

Structure parameters

• Formula: C7 H12 O4
• Calculated formula: C7 H12 O4
• SMILES: C[C@H]([C@@]1(O)[C@H](C)COC1=O)O
• Title of publication: (1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-γ-butyrolactone
• Authors of publication: Kopf, Jürgen; Schulz, Stefan
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 84 - 86
• a: 15.783 ± 0.002 Å
• b: 5.458 ± 0.001 Å
• c: 9.586 ± 0.001 Å
• α: 90°
• β: 104.97 ± 0.01°
• γ: 90°
• Cell volume: 797.7 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No