Crystallography Open Database

Information card for entry 7240096

Preview

Coordinates	7240096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Br N3 S
Calculated formula	C18 H20 Br N3 S
SMILES	Brc1ccc(cc1)Nc1nnc(C23CC4CC(C2)CC(C4)C3)s1
Title of publication	Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis
Authors of publication	El-Emam, Ali A.; Saveeth Kumar, Elangovan; Janani, Krishnakumar; Al-Wahaibi, Lamya H.; Blacque, Olivier; El-Awady, Mohamed I.; Al-Shaalan, Nora H.; Percino, M. Judith; Thamotharan, Subbiah
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	17
Pages of publication	9840 - 9853
a	6.7648 ± 0.0002 Å
b	11.4551 ± 0.0002 Å
c	11.4985 ± 0.0002 Å
α	110.417 ± 0.002°
β	95.24 ± 0.002°
γ	93.613 ± 0.002°
Cell volume	827.26 ± 0.03 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258043 (current)	2020-10-06	cif/ Updating files of 7240094, 7240095, 7240096 Original log message: Adding full bibliography for 7240094--7240096.cif.	7240096.cif
249178	2020-03-07	cif/ Adding structures of 7240094, 7240095, 7240096 via cif-deposit CGI script.	7240096.cif