Information card for entry 1514525

Structure parameters

• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: O=c1[nH]ccc(O)c1C(=O)[C@H](C[C@@H](CC)C)C
• Title of publication: One pathway, many compounds: heterologous expression of a fungal biosynthetic pathway reveals its intrinsic potential for diversity
• Authors of publication: Wasil, Zahida; Pahirulzaman, Khomaizon A. K.; Butts, Craig; Simpson, Thomas J.; Lazarus, Colin M.; Cox, Russell J.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3845
• a: 9.0939 ± 0.0016 Å
• b: 30.695 ± 0.005 Å
• c: 9.139 ± 0.0016 Å
• α: 90°
• β: 94.405 ± 0.005°
• γ: 90°
• Cell volume: 2543.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No