Information card for entry 8100120

Structure parameters

• Formula: C13 H16 N2 O6
• Calculated formula: C13 H16 N2 O6
• SMILES: C1(=NO[C@@H]2[C@H]1C[C@H]1C(=NO[C@@H]21)C(=O)OCC)C(=O)OCC.C1(=NO[C@H]2[C@@H]1C[C@@H]1C(=NO[C@H]21)C(=O)OCC)C(=O)OCC
• Title of publication: Crystal structure of diethyl rel-(3aS,4aS,7aR,7bR)-4,4a,7a,7b-tetrahydro- 3aH-cyclopenta-[1,2-d:4,3-d']-diisoxazole-3,5-dicarboxylate, C~13~H~16~N~2~O~6~
• Authors of publication: Frey, Wolfgang; Lee, Ja Young; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 3
• Pages of publication: 287 - 288
• a: 8.3495 ± 0.0011 Å
• b: 9.2578 ± 0.0012 Å
• c: 10.9325 ± 0.0015 Å
• α: 69.581 ± 0.01°
• β: 79.794 ± 0.011°
• γ: 65.485 ± 0.01°
• Cell volume: 720.05 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No