Information card for entry 7153039

Structure parameters

• Formula: C24.5 H23.5 Cl1.5 N5
• Calculated formula: C24.5 H23.5 Cl1.5 N5
• SMILES: [C@H]1(C[C@H](CN1Cc1ccccc1)n1cc(c2ccccc2)nn1)c1cccnc1.C(Cl)(Cl)Cl.[C@@H]1(C[C@@H](CN1Cc1ccccc1)n1cc(c2ccccc2)nn1)c1cccnc1.C(Cl)(Cl)Cl
• Title of publication: Synthesis of azetidines and pyrrolidines via iodocyclisation of homoallyl amines and exploration of activity in a zebrafish embryo assay.
• Authors of publication: Feula, Antonio; Dhillon, Sundeep S.; Byravan, Rama; Sangha, Mandeep; Ebanks, Ronald; Hama Salih, Mariwan A.; Spencer, Neil; Male, Louise; Magyary, Istvan; Deng, Wei-Ping; Müller, Ferenc; Fossey, John S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 5083 - 5093
• a: 5.8473 ± 0.0006 Å
• b: 36.267 ± 0.004 Å
• c: 20.608 ± 0.002 Å
• α: 90°
• β: 92.22 ± 0.004°
• γ: 90°
• Cell volume: 4366.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2538
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No