Information card for entry 1553244

Structure parameters

• Common name: 12156a
• 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: 11.6881 ± 0.0013 Å
• b: 17.6933 ± 0.0019 Å
• c: 12.7663 ± 0.0014 Å
• α: 90°
• β: 97.516 ± 0.001°
• γ: 90°
• Cell volume: 2617.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No