Information card for entry 5000033

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• Title of publication: Crystal morphology of ibuprofen predicted from single-crystal pulsed neutron diffraction data
• Authors of publication: Shankland, Norman; Florence, Alastair J.; Cox, Philip J.; Sheen, David B.; Love, Steve W.; Stewart, Neil S.; Wilson, Chick C.
• Journal of publication: Chemical Communications
• Year of publication: 1996
• Journal issue: 7
• Pages of publication: 855 - 856
• a: 14.397 ± 0.008 Å
• b: 7.818 ± 0.004 Å
• c: 10.506 ± 0.006 Å
• α: 90°
• β: 99.7 ± 0.03°
• γ: 90°
• Cell volume: 1165.6 ų
• Number of distinct elements: 3
• 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