Information card for entry 4518480

Structure parameters

• Chemical name: (13R,15aS,16S,111R,111aR,2S)-111,34,2-trihydroxy-56-methoxy-12- methyl-11,12,13,14,15a,16-hexahydro-111H-4,7-dioxa-1(3,6)-3,11a- epidithiooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazina-3,5(1,3)- dibenzenacycloheptaphane-11,14,6-trione
• Formula: C29 H30 N2 O12 S2
• Calculated formula: C29 H30 N2 O12 S2
• SMILES: S1S[C@@]23N4C(=O)[C@@]1(N(C2=O)C)[C@@H](O)c1cc(Oc2c(OC)ccc(c2)C(=O)O[C@@H]2[C@@H]4C(=COC=C2)[C@H]3O)c(O)cc1.OC.OC
• Title of publication: Endophytic <i>Akanthomyces</i> sp. LN303 from Edelweiss Produces Emestrin and Two New 2-Hydroxy-4 Pyridone Alkaloids.
• Authors of publication: Oberhofer, Martina; Wackerlig, Judith; Zehl, Martin; Büyük, Havva; Cao, Jia Jian; Prado-Roller, Alexander; Urban, Ernst; Zotchev, Sergey B.
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 2184 - 2191
• a: 12.097 ± 0.0012 Å
• b: 7.7388 ± 0.0008 Å
• c: 15.2512 ± 0.0015 Å
• α: 90°
• β: 98.357 ± 0.004°
• γ: 90°
• Cell volume: 1412.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No