Information card for entry 7104246

Structure parameters

• Formula: C21 H28 N2 O
• Calculated formula: C21 H28 N2 O
• SMILES: c1(c(C)c(OC)c(N)c2c3ccccc3[nH]c12)CCCCCCC
• Title of publication: First total synthesis of the whole series of the antiostatins A and B.
• Authors of publication: Knott, Kerstin E; Auschill, Stefan; Jäger, Anne; Knölker, Hans-Joachim
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 1467 - 1469
• a: 15.921 ± 0.003 Å
• b: 4.739 ± 0.001 Å
• c: 26.736 ± 0.005 Å
• α: 90°
• β: 113.91 ± 0.03°
• γ: 90°
• Cell volume: 1844.1 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No