Information card for entry 1545408

Structure parameters

• Formula: C41 H66 Na O13
• Calculated formula: C41 H59 Na O13
• SMILES: [Na]12345OC6=C(C(=O)OC6=C)C(=[O]1)C[C@H]1O[C@@H]([C@@H](C[C@H]1C)C)[C@@H]([C@@H](O)[C@H](C(=[O]2)[C@](O)([C@H]1[O]3[C@@](CC1)([C@@H]1[O]4[C@H]([C@]([OH]5)(CC1)[C@H](OC)C)C)CC)C)CC)C.O=C(C)C
• Title of publication: Nonthmicin, a Polyether Polyketide Bearing a Halogen-Modified Tetronate with Neuroprotective and Antiinvasive Activity from Actinomadura sp.
• Authors of publication: Igarashi, Yasuhiro; Matsuoka, Noriaki; In, Yasuko; Kataura, Tetsushi; Tashiro, Etsu; Saiki, Ikuo; Sudoh, Yuri; Duangmal, Kannika; Thamchaipenet, Arinthip
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1406 - 1409
• a: 8.7285 ± 0.0001 Å
• b: 11.2868 ± 0.0001 Å
• c: 42.4644 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4183.46 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No