Information card for entry 1560704

Structure parameters

• Formula: C23 H30 N2 O5
• Calculated formula: C23 H30 N2 O5
• SMILES: O(C)c1c2[C@]3([C@H]4N(CC3)C[C@H]([C@H](C4)C(=C\OC)/C(=O)OC)CC)C(=O)Nc2ccc1
• Title of publication: Exploring the Chemistry of Alkaloids from Malaysian Mitragyna speciosa (Kratom) and the Role of Oxindoles on Human Opioid Receptors
• Authors of publication: Chear, Nelson Jeng-Yeou; León, Francisco; Sharma, Abhisheak; Kanumuri, Siva Rama Raju; Zwolinski, Grant; Abboud, Khalil A.; Singh, Darshan; Restrepo, Luis F.; Patel, Avi; Hiranita, Takato; Ramanathan, Surash; Hampson, Aidan J.; McMahon, Lance R.; McCurdy, Christopher R.
• Journal of publication: Journal of Natural Products
• Year of publication: 2021
• a: 19.5794 ± 0.0007 Å
• b: 9.9646 ± 0.0004 Å
• c: 12.819 ± 0.0004 Å
• α: 90°
• β: 113.599 ± 0.001°
• γ: 90°
• Cell volume: 2291.84 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No