CSD Entry QNGHSU03

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₅ H₂₂ O₅

Space Group: P 2₁ 2₁ 2₁

a 6.3543(9) b 9.439(3) c 24.066(4)

α 90 β 90 γ 90

R-Factor: 5.72%

Temperature (K): Room Temp.(283-303)

Identifier	QNGHSU03
Source Database	as531be
Reliability Score	Explain score
Author(s)	J.N.Lisgarten, B.S.Potter, C.Bantuzeko, R.A.Palmer
Reference	J.Chem.Cryst. (1998), 28, 539, doi:10.1023/A:1023244122450
Formula	C₁₅ H₂₂ O₅
Compound	Octahydro-3,6,9-trimethyl-3,12-epoxy- 12H-pyrano[4,3-j]-1,2-benzodioxepin- 10(3H)-one
Synonym	Quinghaosu; Artemisinin
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 6.3543(9) b 9.439(3) c 24.066(4)
Cell Angles	α 90 β 90 γ 90
Cell Volume	1443.44
Cross References	For stereoisomer see WIMMEK
Z, Z'	Z: 4 Z': 1
R-Factor (%)	5.72
SMILES	CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4
Polymorph	orthorhombic polymorph
Reduced Cell Lengths	a 6.3543 b 9.439 c 24.066
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	1443.44
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.299
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Bioactivity	potent schizontocidal drug with antimalarial activity
Habit	needles
Recrystallisation Solvent	methanol
Deposition Numbers	JDS: 1003/5379
CCDC Number	CCDC 691593
Experiment Type	single crystal
Colour	colorless
CCDC Class	Terpene

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Added to CSD: 26th October 1999; Last modified: 15th October 2012; Published in WebCSD: 23rd October 2012 15:31:23