Crystallography Open Database

Information card for entry 2018245

2018244 << 2018245 >> 2018246

Preview

Structure parameters

Chemical name	(2<i>RS</i>,3<i>RS</i>)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4- tetrahydronaphthalen-2-ol
Formula	C20 H25 N3 O
Calculated formula	C20 H25 N3 O
SMILES	c1ccccc1N1CCN(CC1)[C@@H]1[C@H](Cc2c(C1)c(ccc2)N)O.c1ccccc1N1CCN(CC1)[C@H]1[C@@H](Cc2c(C1)c(ccc2)N)O
Title of publication	Powder X-ray study of racemic (2<i>RS</i>,3<i>RS</i>)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol
Authors of publication	Assaad, Thaer; Rukiah, Mwaffak
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	o378 - o381
a	11.4132 ± 0.0004 Å
b	8.8555 ± 0.0003 Å
c	17.1797 ± 0.0004 Å
α	90°
β	90.5787 ± 0.0017°
γ	90°
Cell volume	1736.26 ± 0.09 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Goodness-of-fit parameter for all reflections	1.37
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018245.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018245.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018245.cif
29086	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2018245 via cif-deposit CGI script.	2018245.cif