Information card for entry 2216244

Structure parameters

• Common name: verruculogen
• Chemical name: 10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)- 1,10,10a,14,14a,15b-hexahydro-5H,12<i>H</i>-3,4-dioxa-5a,11a,15a- triazacyclooct[lm]indeno[5,6-<i>b</i>]fluorene-11,15(2<i>H</i>,13H)-dione
• Formula: C27 H33 N3 O7
• Calculated formula: C27 H33 N3 O7
• SMILES: n12c3[C@@H](N4C(=O)[C@H]5N(CCC5)C(=O)[C@]4(O)[C@@H](O)c3c3ccc(OC)cc13)CC(OO[C@@H]2C=C(C)C)(C)C
• Title of publication: 10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-5<i>H</i>,12<i>H</i>-3,4-dioxa-5a,11a,15a-triazacyclooct[<i>lm</i>]indeno[5,6-<i>b</i>]fluorene-11,15(2<i>H</i>,13<i>H</i>)-dione
• Authors of publication: Fang, Yu-Chun; Wang, Wen-Liang; Sun, Wei; Gu, Qian-Qun; Zhu, Wei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4788 - o4788
• a: 11.0919 ± 0.0015 Å
• b: 13.587 ± 0.002 Å
• c: 17.329 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2611.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes