Crystallography Open Database

Information card for entry 8104787

Preview

Coordinates	8104787.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-chloro-4-(4-ethylpiperazin-1-yl)aniline
Formula	C12 H20 Cl N3 O
Calculated formula	C12 H20 Cl N3 O
SMILES	c1(cc(ccc1N1CCN(CC1)CC)N)Cl.O
Title of publication	Crystal structure of 3-chloro-4-(4-ethylpiperazin-1-yl)aniline monohydrate, C12H20ClN3O
Authors of publication	Gu, Jia; Chen, Jin-Zhu; Nie, Xu-Liang; Huang, Guo-Ping; Huang, Jian-Ping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	635 - 637
a	27.228 ± 0.005 Å
b	11.38 ± 0.002 Å
c	9.3775 ± 0.0016 Å
α	90°
β	95.733 ± 0.002°
γ	90°
Cell volume	2891.1 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273787 (current)	2022-03-18	cif/ Adding structures of 8104787 via cif-deposit CGI script.	8104787.cif