Information card for entry 4020780

Structure parameters

• Formula: C13 H15 Cl O3
• Calculated formula: C13 H15 Cl O3
• SMILES: Cl[C@]1(C(=O)[C@H]2[C@]3(O[C@H](C(=O)C43CC4)[C@H]2C1)C)C.Cl[C@@]1(C(=O)[C@@H]2[C@@]3(O[C@@H](C(=O)C43CC4)[C@@H]2C1)C)C
• Title of publication: Synthesis and Biological Activity of Enantiomers of Antitumor Irofulven
• Authors of publication: Trevor C. McMorris; Michael D. Staake; Michael J. Kelner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 619 - 623
• a: 9.379 ± 0.009 Å
• b: 10.385 ± 0.009 Å
• c: 12.99 ± 0.009 Å
• α: 90°
• β: 103.91 ± 0.07°
• γ: 90°
• Cell volume: 1228.2 ± 1.8 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No