Information card for entry 8101328

Structure parameters

• Formula: C16 H21 Cl O5
• Calculated formula: C16 H21 Cl O5
• SMILES: Clc1cccc(C(=O)O[C@@H]2O[C@H](OC[C@]2(C)O)C(C)(C)C)c1
• Title of publication: Crystal structure of (2S,4S,5S)-3-chlorobenzoic acid 2-tert-butyl- 5-hydroxy-5-methyl-1,3-dioxan-4-yl ester, C~16~H~21~ClO~5~
• Authors of publication: Wattenbach, Carsten; Sippel, Heike; Müller, Ulrich; Frauenrath, Herbert
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 4
• Pages of publication: 507 - 508
• a: 5.986 ± 0.001 Å
• b: 24.551 ± 0.001 Å
• c: 11.574 ± 0.001 Å
• α: 90°
• β: 100.5 ± 0.01°
• γ: 90°
• Cell volume: 1672.5 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No