Information card for entry 7203442

Structure parameters

• Chemical name: (E)-N,N-dimethyl-9-(pyridin-4-yl)-5-(pyridin-4-ylmethylene) -2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthen-4a-amine
• Formula: C26 H31 N3 O
• Calculated formula: C26 H31 N3 O
• SMILES: O1[C@]2(N(C)C)[C@@H](CCCC2)[C@@H](C2=C1C(=C\c1ccncc1)\CCC2)c1ccncc1.O1[C@@]2(N(C)C)[C@H](CCCC2)[C@H](C2=C1C(=C\c1ccncc1)\CCC2)c1ccncc1
• Title of publication: A direct, efficient synthesis of unsymmetrically substituted bis(arylidene)alkanones
• Authors of publication: Rosamilia, Anthony E.; Giarrusso, Marilena A.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Green Chemistry
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 1042
• a: 10.0896 ± 0.0001 Å
• b: 13.29 ± 0.0002 Å
• c: 16.6649 ± 0.0003 Å
• α: 90°
• β: 103.981 ± 0.001°
• γ: 90°
• Cell volume: 2168.41 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No