Information card for entry 1516495

Structure parameters

• Chemical name: cis-9-chloro-16,16-dimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole
• Formula: C26 H22 Cl N3
• Calculated formula: C26 H22 Cl N3
• SMILES: Clc1c2c(n3c1[C@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@H]1C3)cccc2.Clc1c2c(n3c1[C@@H]1Nc4ccc5[nH]c6ccccc6c5c4C(C)(C)[C@@H]1C3)cccc2
• Title of publication: An Efficient, one-pot synthesis of isomeric ellipticine derivatives through intramolecular imino-Diels-Alder reaction
• Authors of publication: Gaddam, Vikram; Nagarajan, Rajagopal
• Journal of publication: Organic Letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1975 - 1978
• a: 10.84 ± 0.002 Å
• b: 14.299 ± 0.003 Å
• c: 15.854 ± 0.003 Å
• α: 67.11 ± 0.03°
• β: 75.27 ± 0.03°
• γ: 85.97 ± 0.03°
• Cell volume: 2188.3 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1674
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1504647
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No