CSD Entry ARISOK

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

2(C₄₇ H₅₁ N O₁₄),2(C₅ H₉ N O),C₂ H₃ N,3(H₂ O)

Space Group: P 2₁ 2₁ 2₁

a 9.541(1) b 28.456(4) c 37.238(5)

α 90 β 90 γ 90

R-Factor: %

Temperature (K): 230

Identifier	ARISOK
Source Database	as531be
Reliability Score	Explain score
Author(s)	D.A.Benigni, J.Z.Gougoutas, J.D.DiMarco
Reference	U.S.Patents (2005)
Formula	2(C₄₇ H₅₁ N O₁₄),2(C₅ H₉ N O),C₂ H₃ N,3(H₂ O)
Compound	bis(Paclitaxel) N-methyl-2-pyrrolidone acetonitrile solvate trihydrate
Synonym	bis(Taxol) N-methyl-2-pyrrolidone acetonitrile solvate trihydrate; Paclitaxel Form D
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 9.541(1) b 28.456(4) c 37.238(5)
Cell Angles	α 90 β 90 γ 90
Cell Volume	10110.1
Z, Z'	Z: 4 Z': 1
SMILES	CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c
Reduced Cell Lengths	a 9.541 b 28.456 c 37.238
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	10110.1
Temperature (K)	230
Density (CCDC)	1.315
Average Sigma (C-C)	not recorded
Radiation Probe	x-ray
Remarks	U.S. Patent 2005/6858644 B2
Bioactivity	Anti-tumour activity
Habit	elongated plates
CCDC Number	CCDC 830900
Experiment Type	single crystal

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Added to CSD: 24th June 2011; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:54:24