Information card for entry 7152173

Structure parameters

• Formula: C33 H19 Br O3
• Calculated formula: C33 H19 Br O3
• SMILES: c1(ccc2c(c1)c1c(C(=O)O2)c(/C=C\c2c3ccccc3cc3ccccc23)oc1c1ccccc1)Br
• Title of publication: Syntheses of furo[3,4-c]coumarins and related furyl coumarin derivatives via intramolecular Wittig reactions.
• Authors of publication: Jang, Yeong-Jiunn; Syu, Siang-en; Chen, Yu-Jhang; Yang, Mei-Chun; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 843 - 847
• a: 8.9178 ± 0.0008 Å
• b: 11.7133 ± 0.0011 Å
• c: 12.8242 ± 0.0011 Å
• α: 100.054 ± 0.001°
• β: 104.185 ± 0.001°
• γ: 108.823 ± 0.001°
• Cell volume: 1181.39 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No