Information card for entry 2200628

Structure parameters

• Chemical name: 8a-Ethyl 2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: OC1=C(C[C@@]2([C@@H](C1)CCCC2)C(=O)OCC)C(=O)OC.OC1=C(C[C@]2([C@H](C1)CCCC2)C(=O)OCC)C(=O)OC
• Title of publication: 8a-Ethyl 2-methyl (4a<i>R</i>,8a<i>S</i>)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
• Authors of publication: H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1235 - o1236
• a: 6.8206 ± 0.0003 Å
• b: 9.5663 ± 0.0004 Å
• c: 11.933 ± 0.0004 Å
• α: 97.092 ± 0.001°
• β: 97.502 ± 0.001°
• γ: 100.954 ± 0.002°
• Cell volume: 749.03 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes