Information card for entry 1553245

Structure parameters

• Formula: C37 H28 O
• Calculated formula: C37 H28 O
• SMILES: O=C1[C@]2(C(=C([C@@]1([C@@H](C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1[C@@]2(C(=C([C@]1([C@H](C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Illustrating the Utility of X-ray Crystallography for Structure Elucidation through a Tandem Aldol Condensation/Diels‒Alder Reaction Sequence
• Authors of publication: Hoang, Giang T.; Kubo, Tomohiro; Young, Victor G.; Kautzky, Jacob A.; Wissinger, Jane E.
• Journal of publication: Journal of Chemical Education
• Year of publication: 2015
• Journal volume: 92
• Journal issue: 8
• Pages of publication: 1381
• a: 10.6896 ± 0.0009 Å
• b: 11.5817 ± 0.001 Å
• c: 12.2608 ± 0.0015 Å
• α: 118.181 ± 0.001°
• β: 94.775 ± 0.002°
• γ: 99.292 ± 0.002°
• Cell volume: 1298.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No