Information card for entry 8100488

Structure parameters

• Formula: C13 H13 N O S
• Calculated formula: C13 H13 N O S
• SMILES: S1C(=O)N([C@H](C1)c1ccccc1)\C=C/C=C
• Title of publication: Crystal structure of (S)-3-(Z-1',3'-butadienyl)-4-phenyl- thiazoline- 2-one, C~13~H~13~NOS, a chiral 1-amino-diene useful in Diels-Alder cycloaddition reactions
• Authors of publication: Tinant, Bernard; Robiette, Raphael; Marchand-Brynaert, Jacqueline
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 4
• Pages of publication: 475 - 476
• a: 6.144 ± 0.002 Å
• b: 12.398 ± 0.005 Å
• c: 8.16 ± 0.003 Å
• α: 90°
• β: 97 ± 0.02°
• γ: 90°
• Cell volume: 616.9 ± 0.4 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