Information card for entry 2237816

Structure parameters

• Common name: Metacridamide B
• Chemical name: (3<i>S</i>,6<i>E</i>,8<i>S</i>,9<i>R</i>,10<i>E</i>,12<i>S</i>,13<i>S</i>,14<i>E</i>,16<i>S</i>,17<i>R</i>)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16- hexamethyl-17-[(2<i>S</i>,4<i>S</i>)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione methanol-<i>d</i>~4~ monosolvate
• Formula: C36 H57 N O6
• Calculated formula: C36 H57 N O6
• SMILES: CC[C@@H](C[C@@H]([C@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)/C(=C/[C@@H]([C@@H](/C(=C/[C@@H]([C@@H](/C(=C/[C@@H]1C)C)O)C)C)O)C)C)C)C.OC
• Title of publication: Metacridamide B methanol-<i>d</i>~4~ monosolvate
• Authors of publication: Englich, Ulrich; Krasnoff, Stuart B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o742
• a: 8.5444 ± 0.0003 Å
• b: 10.9406 ± 0.0004 Å
• c: 37.8017 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3533.7 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes