Information card for entry 4020788

Structure parameters

• Formula: C36 H37 N3 O3 S
• Calculated formula: C36 H37 N3 O3 S
• SMILES: S1(=O)(=O)N([C@@H]2C[C@@H]3C([C@@]2(C1)CC3)(C)C)C(=O)[C@@H]1[C@@H](c2ncn(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
• Title of publication: An Efficient Multigram Synthesis of the Potent Histamine H~3~ Antagonist GT-2331 and the Reassessment of the Absolute Configuration
• Authors of publication: Huaqing Liu; Francis A. Kerdesky; Lawrence A. Black; Michael Fitzgerald; Rodger Henry; Timothy A. Esbenshade; Arthur A. Hancock; Youssef L. Bennani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 192 - 194
• a: 8.8898 ± 0.0008 Å
• b: 10.5671 ± 0.0009 Å
• c: 16.154 ± 0.001 Å
• α: 90 ± 0.002°
• β: 92.938 ± 0.002°
• γ: 90.001 ± 0.002°
• Cell volume: 1515.5 ± 0.2 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No