Information card for entry 4020661

Structure parameters

• Common name: arufrct2
• Formula: C19 H13 Cl N2 O2
• Calculated formula: C19 H13 Cl N2 O2
• SMILES: ClC1=N[C@]2(C(=O)O[C@@]1(C[C@H]2C#N)c1ccccc1)c1ccccc1.ClC1=N[C@@]2(C(=O)O[C@]1(C[C@@H]2C#N)c1ccccc1)c1ccccc1
• Title of publication: Investigation of the Diels-Alder Cycloadditions of 2(H)-1,4-Oxazin-2-ones
• Authors of publication: Kamyar Afarinkia; Akmal Bahar; Michael J. Bearpark; Yésica García-Ramos; Andrea Ruggiero; Judi Neuss; Maushami Vyas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9529 - 9537
• a: 6.0925 ± 0.0002 Å
• b: 12.0434 ± 0.0006 Å
• c: 21.4699 ± 0.0011 Å
• α: 90°
• β: 96.706 ± 0.002°
• γ: 90°
• Cell volume: 1564.56 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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