Information card for entry 7100685

Structure parameters

• Common name: 3-nitrophenyl sulfamate
• Formula: C6 H6 N2 O5 S
• Calculated formula: C6 H6 N2 O5 S
• SMILES: S(=O)(=O)(Oc1cc(N(=O)=O)ccc1)N
• Title of publication: Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer
• Authors of publication: Spencer Williams; Emma Denehy; Jonathan M. White
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 10.8417 ± 0.0013 Å
• b: 8.2431 ± 0.001 Å
• c: 10.2599 ± 0.0013 Å
• α: 90°
• β: 116.41 ± 0.002°
• γ: 90°
• Cell volume: 821.22 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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