Crystallography Open Database

Information card for entry 4517186

Preview

Coordinates	4517186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O3 S
Calculated formula	C18 H22 N2 O3 S
SMILES	S=C(c1cc2c(cc(cc2)N(CC)CC)oc1=O)N1CCOCC1
Title of publication	Unambiguous Detection of Elevated Levels of Hypochlorous Acid in Double Transgenic AD Mouse Brain.
Authors of publication	Samanta, Sourav; Govindaraju, Thimmaiah
Journal of publication	ACS chemical neuroscience
Year of publication	2019
Journal volume	10
Journal issue	12
Pages of publication	4847 - 4853
a	13.3839 ± 0.0005 Å
b	19.2766 ± 0.0009 Å
c	8.6173 ± 0.0003 Å
α	90°
β	126.48 ± 0.002°
γ	90°
Cell volume	1787.62 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
246534 (current)	2020-01-04	cif/ Updating files of 4517186 Original log message: Adding full bibliography for 4517186.cif.	4517186.cif
245078	2019-12-14	cif/ Adding structures of 4517186 via cif-deposit CGI script.	4517186.cif