Information card for entry 1508638

Structure parameters

• Formula: C18 H13 N O3
• Calculated formula: C18 H13 N O3
• SMILES: OC1=C(C2(C=CC(=O)C=C2)CC1=O)c1c[nH]c2c1cccc2
• Title of publication: Spirobacillenes A and B, unusual spiro-cyclopentenones from Lysinibacillus fusiformis KMC003.
• Authors of publication: Park, Hyun Bong; Kim, Young-Joo; Lee, Jae Kyun; Lee, Kang Ro; Kwon, Hak Cheol
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5002 - 5005
• a: 7.8127 ± 0.0006 Å
• b: 11.0446 ± 0.0006 Å
• c: 16.6137 ± 0.001 Å
• α: 90°
• β: 99.9584 ± 0.0018°
• γ: 90°
• Cell volume: 1411.97 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No