Information card for entry 1507004

Structure parameters

• Formula: C38 H44 N2 O11
• Calculated formula: C38 H44 N2 O11
• SMILES: c1(c(OC)c(c(OC)c(c1)CC(C)C)COC(=O)c1ccc(cc1)N(=O)=O)C(=O)[C@@H]([C@@H](OC(=O)c1ccc(cc1)N(=O)=O)CCCC=C)CCC.c1(c(OC)c(c(OC)c(c1)CC(C)C)COC(=O)c1ccc(cc1)N(=O)=O)C(=O)[C@H]([C@H](OC(=O)c1ccc(cc1)N(=O)=O)CCCC=C)CCC
• Title of publication: Studies toward the synthesis of luminacin D: assembly of simplified analogues devoid of the epoxide displaying antiangiogenic activity.
• Authors of publication: Davies, Mark W.; Maskell, Lesley; Shipman, Michael; Slawin, Alexandra M. Z.; Vidot, Sandrine M. E.; Whatmore, Jacqueline L.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3909 - 3912
• a: 8.9292 ± 0.0017 Å
• b: 13.439 ± 0.003 Å
• c: 16.334 ± 0.003 Å
• α: 109.518 ± 0.003°
• β: 99.424 ± 0.004°
• γ: 93.348 ± 0.004°
• Cell volume: 1809 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No