Crystallography Open Database

Information card for entry 2109097

Preview

Coordinates	2109097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N3 O6
Calculated formula	C19 H23 N3 O6
SMILES	O=C(N/N=C(/C)CC(O)(C)C)c1ccncc1.OC(=O)c1c(O)ccc(O)c1
Title of publication	Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol
Authors of publication	Scheepers, Matthew Clarke; Lemmerer, Andreas
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	6
a	8.5777 ± 0.0005 Å
b	17.5407 ± 0.0009 Å
c	13.22 ± 0.0008 Å
α	90°
β	96.605 ± 0.002°
γ	90°
Cell volume	1975.86 ± 0.19 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0425
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation probe	x-ray
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
279169 (current)	2022-11-10	cif/ hkl/ Adding structures of 2109091, 2109092, 2109093, 2109094, 2109095, 2109096, 2109097, 2109098 via cif-deposit CGI script.	2109097.cif