Information card for entry 7056167

Structure parameters

• Common name: MK-POCL3-R
• Chemical name: 5,7-dimethyl-2-(propan-2-ylidene)-1,2,3,4,5,13-hexahydro-1,5- methanooxocino[3,2-a]carbazole
• Formula: C23 H25 N O
• Calculated formula: C23 H25 N O
• SMILES: [nH]1c2ccccc2c2cc(c3c(c12)[C@H]1C(=C(C)C)CC[C@@](O3)(C1)C)C.[nH]1c2ccccc2c2cc(c3c(c12)[C@@H]1C(=C(C)C)CC[C@](O3)(C1)C)C
• Title of publication: POCl3-mediated Cyclization of (+)-S-Mahanimbine Led to the Divergent Synthesis of Natural Product Derivatives with Antiplasmodial Activity.
• Authors of publication: Yedukondalu, Nalli; Thakur, Vandana; Mohmmed, Asif; Gupta, Vivek; Ali, Asif
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 4923 - 4930
• a: 8.4284 ± 0.0006 Å
• b: 18.5039 ± 0.0014 Å
• c: 23.3119 ± 0.0016 Å
• α: 90°
• β: 93.851 ± 0.005°
• γ: 90°
• Cell volume: 3627.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.176
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No