Information card for entry 8100648

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: C1(C(=O)CCCC1)(C1=C(C(=O)CCC1)OC)O
• Title of publication: Crystal structure of 1-hydroxy-2'-methoxy-bicyclohexyl-1'-ene-2,3'- dione, C~13~H~18~O~4~
• Authors of publication: Oelgemöller, Michael; Lex, Johann; Inoue, Yoshihisa
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 2
• Pages of publication: 201 - 202
• a: 6.982 ± 0.001 Å
• b: 7.457 ± 0.001 Å
• c: 12.251 ± 0.001 Å
• α: 73.71 ± 0.01°
• β: 81.32 ± 0.01°
• γ: 86.11 ± 0.01°
• Cell volume: 605.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No