Information card for entry 2006671

Structure parameters

• Chemical name: cyclohexanespiro-5'-hydantoin monohydrate
• Formula: C8 H14 N2 O3
• Calculated formula: C8 H14 N2 O3
• SMILES: O=C1NC(=O)NC21CCCCC2.O
• Title of publication: Two Cyclohexanespiro-5'-hydantoin Monohydrates
• Authors of publication: Gauthier, Ted J.; Yokum, T. Scott; Morales, Guillermo A.; McLaughlin, Mark L.; Liu, Yen-Hsiang; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1659 - 1661
• a: 16.889 ± 0.001 Å
• b: 9.2407 ± 0.0005 Å
• c: 6.2644 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 977.66 ± 0.12 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for significantly intense reflections: 1.466
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No