Information card for entry 7153917

Structure parameters

• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: O=C1N(C(=O)c2c3c1cc(N)cc3ccc2)CCN1CCOCC1
• Title of publication: Synthesis, photophysical and cytotoxicity evaluations of DNA targeting agents based on 3-amino-1,8-naphthalimide derived Tröger's bases.
• Authors of publication: Murphy, Samantha; Bright, Sandra A.; Poynton, Fergus E.; McCabe, Thomas; Kitchen, Jonathan A.; Veale, Emma B.; Williams, D. Clive; Gunnlaugsson, Thorfinnur
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 34
• Pages of publication: 6610 - 6623
• a: 5.544 ± 0.0018 Å
• b: 23.166 ± 0.008 Å
• c: 12.365 ± 0.004 Å
• α: 90°
• β: 102.769 ± 0.004°
• γ: 90°
• Cell volume: 1548.8 ± 0.9 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No