CSD Entry MELATN02

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₃ H₁₆ N₂ O₂

Space Group: P 2₁/c

a 7.714(2) b 9.276(2) c 17.118(4)

α 90 β 96.91(3) γ 90

R-Factor: 5.2%

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

Identifier	MELATN02
Source Database	as531be
Reliability Score	Explain score
Author(s)	A.Mostad, C.Romming
Reference	Acta Chem.Scand.B (1974), 28, 564
Formula	C₁₃ H₁₆ N₂ O₂
Compound	N-Acetyl-5-methoxy-tryptamine
Synonym	Melatonin
Space Group	P 2₁/c
Cell Lengths	a 7.714(2) b 9.276(2) c 17.118(4)
Cell Angles	α 90 β 96.91(3) γ 90
Cell Volume	1215.98
Z, Z'	Z: 4 Z': 1
R-Factor (%)	5.2
SMILES	COc1ccc2NC=C(CCNC(C)=O)c2c1
Reduced Cell Lengths	a 7.714 b 9.276 c 17.118
Reduced Cell Angles	α 90 β 96.91 γ 90
Reduced Cell Volume	1215.98
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.269
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Remarks	No study temperature is reported
Experiment Type	single crystal
CCDC Class	Miscellaneous natural products

Select WebCSD Viewer
Viewer Size
Background Colour

Antialias Display (disable if rendering too slow)

Automatically display large diagram for selected entry

Please check the WebCSD FAQs for an answer to your question.

Please visit the Jmol Wiki for further information about Jmol.

Added to CSD: 1st February 1975; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 11:13:19