Crystallography Open Database

Information card for entry 7247837

Preview

Coordinates	7247837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 N6 O6
Calculated formula	C25 H34 N6 O6
SMILES	c1(ccncc1)C(=O)N/N=C(C)/C.c1(ccncc1)C(=O)N/N=C(\C)C.C(=O)(CCCCCC(=O)O)O
Title of publication	The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative
Authors of publication	Scheepers, Matthew C.; Lemmerer, Andreas
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	268 - 276
a	47.13 ± 0.004 Å
b	5.0755 ± 0.0004 Å
c	23.567 ± 0.002 Å
α	90°
β	111.352 ± 0.002°
γ	90°
Cell volume	5250.5 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1916
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
289458 (current)	2024-02-04	cif/ Updating files of 7247836, 7247837, 7247838, 7247839, 7247840 Original log message: Adding full bibliography for 7247836--7247840.cif.	7247837.cif
288103	2023-12-07	cif/ Adding structures of 7247836, 7247837, 7247838, 7247839, 7247840 via cif-deposit CGI script.	7247837.cif