Crystallography Open Database

Information card for entry 8106006

Preview

Coordinates	8106006.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(adamantan-1-yl)-5-(dimethylamino)naphthalene-1-sulfonamide
Formula	C22 H28 N2 O2 S
Calculated formula	C22 H28 N2 O2 S
SMILES	C1C2CC3CC1(CC(C2)C3)NS(=O)(=O)c1cccc2c(cccc12)N(C)C
Title of publication	Crystal structure of N-(adamantan-1-yl)-5-(dimethylamino)naphthalene-1-sulfonamide, C22H28N2O2S
Authors of publication	Joubert, Jacques
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	6
Pages of publication	1279 - 1281
a	9.2516 ± 0.0007 Å
b	10.5122 ± 0.0008 Å
c	19.7782 ± 0.0015 Å
α	90°
β	98.953 ± 0.001°
γ	90°
Cell volume	1900.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
279085 (current)	2022-11-08	cif/ Adding structures of 8106006 via cif-deposit CGI script.	8106006.cif