Information card for entry 7113580

Structure parameters

• Formula: C25 H21 N O2
• Calculated formula: C25 H21 N O2
• SMILES: c12ccccc1N([C@@]1([C@H](C2=O)C(=O)c2c([C@H]1c1ccccc1)cccc2)C)C.c12ccccc1N([C@]1([C@@H](C2=O)C(=O)c2c([C@@H]1c1ccccc1)cccc2)C)C
• Title of publication: A novel photoreversible photochromic system involving a hydrogen transfer/cyclization sequence
• Authors of publication: Lokshin, Vladimir; Valès, Magali; Samat, André; Pèpe, Gérard; Metelitsa, Anatoly; Khodorkovsky, Vladimir
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 2080 - 2081
• a: 7.382 ± 0.001 Å
• b: 28.831 ± 0.004 Å
• c: 9.248 ± 0.001 Å
• α: 90°
• β: 97.67 ± 0.001°
• γ: 90°
• Cell volume: 1950.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.3623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103831
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No