CSD Entry DIGOXN10

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₄₁ H₆₄ O₁₄

Space Group: P 1

a 7.404(2) b 12.781(2) c 12.677(2)

α 91.15(1) β 119.89(2) γ 104.78(2)

R-Factor: 4.2%

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

Identifier	DIGOXN10
Source Database	as531be
Reliability Score	Explain score
Author(s)	K.Go, G.Kartha, J.P.Chen
Reference	Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. (1980), 36, 1811, doi:10.1107/S0567740880007297
Formula	C₄₁ H₆₄ O₁₄
Compound	Digoxin
Space Group	P 1
Cell Lengths	a 7.404(2) b 12.781(2) c 12.677(2)
Cell Angles	α 91.15(1) β 119.89(2) γ 104.78(2)
Cell Volume	990.023
Z, Z'	Z: 1 Z': 1
R-Factor (%)	4.2
SMILES	CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CC
Reduced Cell Lengths	a 7.404 b 11.0443 c 12.781
Reduced Cell Angles	α 78.8103 β 75.22 γ 84.3539
Reduced Cell Volume	990.023
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.31
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Source	Digitalis lanata
Deposition Numbers	IUCR Coeditor Code: IUCr A19006
Experiment Type	single crystal
CCDC Class	Carbohydrate Steroid

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Added to CSD: 5th February 1981; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:56:32