Crystallography Open Database

Information card for entry 7155957

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Structure parameters

Chemical name	N-(2-(2,4-dioxo-2H-benzo[d][1,3]oxazin-1(4H)-yl)ethyl)-N,N-dimethylethynaminium bromide
Formula	C15 H17 Br N2 O3
Calculated formula	C15 H17 Br N2 O3
SMILES	[Br-].O1C(=O)c2ccccc2N(C1=O)CC[N+](CC#C)(C)C
Title of publication	Water-soluble and UV traceable isatoic anhydride-based reagents for bioconjugation
Authors of publication	Fessler, Adam B.; Garmon, Corey B.; Heavey, Thomas; Fowler, Anthony John; Ogle, Craig
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	7.1025 ± 0.0004 Å
b	17.9372 ± 0.0015 Å
c	11.9529 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1522.79 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155957.cif
202886	2017-11-07	cif/ Adding structures of 7155957 via cif-deposit CGI script.	7155957.cif