Information card for entry 1555197

Structure parameters

• Formula: C22 H34 N4 O9
• Calculated formula: C22 H34 N4 O9
• SMILES: C1CC[C@@]2(C(=O)N[C@@]3(C(=O)N2)CCCN(C(=O)/C=C(\C)CCO)O3)ON1C(=O)/C=C(/CCO)C.O.C1CC[C@]2(C(=O)N[C@]3(C(=O)N2)CCCN(C(=O)/C=C(\C)CCO)O3)ON1C(=O)/C=C(/CCO)C.O
• Title of publication: (+)- and (-)-Pestaloxazine A, a Pair of Antiviral Enantiomeric Alkaloid Dimers with a Symmetric Spiro[oxazinane-piperazinedione] Skeleton from Pestalotiopsis sp.
• Authors of publication: Jia, Yan-Lai; Wei, Mei-Yan; Chen, Hai-Yan; Guan, Fei-Fei; Wang, Chang-Yun; Shao, Chang-Lun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4216 - 4219
• a: 9.7492 ± 0.0019 Å
• b: 10.793 ± 0.002 Å
• c: 12.316 ± 0.003 Å
• α: 106.75 ± 0.03°
• β: 97.22 ± 0.03°
• γ: 95.45 ± 0.03°
• Cell volume: 1219.3 ± 0.5 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
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No