Information card for entry 1507481

Structure parameters

• Common name: UCS1025B acetonitrile solvate
• Chemical name: (2aR,7R,7aS,7bR)-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro- 6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro- 7,7b-dihydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione acetonitrile solvate
• Formula: C22 H28 N2 O6
• Calculated formula: C22 H28 N2 O6
• SMILES: O1C(=O)[C@@H]2CCN3C(=O)[C@@]([C@H]1[C@]23O)(C(=O)[C@H]1[C@H](C=C[C@H]2CCCC[C@H]12)C)O.N#CC
• Title of publication: UCS1025A and B, New Antitumor Antibiotics from the FungusAcremoniumSpecies
• Authors of publication: Agatsuma, Tsutomu; Akama, Tsutomu; Nara, Shinji; Matsumiya, Shigeki; Nakai, Ryuichiro; Ogawa, Harumi; Otaki, Shizuo; Ikeda, Shun-ichi; Saitoh, Yutaka; Kanda, Yutaka
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 25
• Pages of publication: 4387
• a: 6.7479 ± 0.0003 Å
• b: 13.9428 ± 0.0007 Å
• c: 22.927 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2157.08 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.1411
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No