Information card for entry 2241913

Structure parameters

• Chemical name: 1',3',3'-Trimethyl-4-[(<i>E</i>)-(1,3,3-trimethylindolin-2-ylidene)methyl]spiro[chroman-2,2'-indoline]
• Formula: C31 H34 N2 O
• Calculated formula: C31 H34 N2 O
• SMILES: O1[C@@]2(N(c3ccccc3C2(C)C)C)C[C@H](c2ccccc12)/C=C1/N(c2ccccc2C1(C)C)C.O1[C@]2(N(c3ccccc3C2(C)C)C)C[C@@H](c2ccccc12)/C=C1/N(c2ccccc2C1(C)C)C
• Title of publication: Crystal structure determination as part of an undergraduate laboratory experiment: 1',3',3'-trimethylspiro[chromene-2,2'-indoline] and 1',3',3'-trimethyl-4-[(<i>E</i>)-(1,3,3-trimethylindolin-2-ylidene)methyl]spiro[chroman-2,2'-indoline]
• Authors of publication: Beckett, Joseph O. S.; Olmstead, Marilyn M.; Fettinger, James C.; Gray, David A.; Manabe, Shuhei; Mascal, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1659 - 1662
• a: 14.1774 ± 0.0011 Å
• b: 11.6019 ± 0.0009 Å
• c: 16.2847 ± 0.0017 Å
• α: 90°
• β: 115.613 ± 0.0012°
• γ: 90°
• Cell volume: 2415.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes