Crystallography Open Database

Information card for entry 2018270

2018269 << 2018270 >> 2018271

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Structure parameters

Chemical name	(2<i>RS</i>,3<i>RS</i>)-5-amino-3-[4-(3-methoxyphenyl)piperazin-1-yl]- 1,2,3,4-tetrahydronaphthalen-2-ol
Formula	C21 H27 N3 O2
Calculated formula	C21 H27 N3 O2
SMILES	c1(cccc2c1C[C@H]([C@@H](C2)O)N1CCN(CC1)c1cc(ccc1)OC)N.c1(cccc2c1C[C@@H]([C@H](C2)O)N1CCN(CC1)c1cc(ccc1)OC)N
Title of publication	Powder X-ray study of racemic (2<i>RS</i>,3<i>RS</i>)-5-amino-3-[4-(3-methoxyphenyl)piperazin-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	11
Pages of publication	o469 - o472
a	12.6234 ± 0.0003 Å
b	8.90929 ± 0.00016 Å
c	17.2752 ± 0.0003 Å
α	90°
β	102.854 ± 0.0011°
γ	90°
Cell volume	1894.18 ± 0.07 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	1.65
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.	2018270.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.	2018270.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018270.cif
30839	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2018270 via cif-deposit CGI script.	2018270.cif