Information card for entry 2101285

Structure parameters

• Formula: C11 H14 N2 O3
• Calculated formula: C11 N2 O3
• SMILES: OC[C@H]1CCCN1c1ccc(cc1)N(=O)=O
• Title of publication: Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability
• Authors of publication: Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 197 - 209
• a: 5.152 ± 0.004 Å
• b: 14.79 ± 0.003 Å
• c: 7.134 ± 0.002 Å
• α: 90°
• β: 106.14 ± 0.04°
• γ: 90°
• Cell volume: 522.18 ų
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No