Crystallography Open Database

Information card for entry 7247591

Preview

Coordinates	7247591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 N2 O7
Calculated formula	C25 H28 N2 O7
SMILES	C12(CC3(CC(C1)CC(C2)C3)c1c(ccc(c1)N(=O)=O)O)c1c(ccc(c1)N(=O)=O)O.C(=O)(C)C
Title of publication	Multiple intermolecular interactions in guest inclusion by acyclic host compounds
Authors of publication	Kawahata, Masatoshi; Yamamoto, Haruka; Tominaga, Masahide; Yamaguchi, Kentaro
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	44
Pages of publication	6137 - 6143
a	6.9004 ± 0.0007 Å
b	10.5029 ± 0.0011 Å
c	15.8453 ± 0.0017 Å
α	95.066 ± 0.004°
β	92.516 ± 0.004°
γ	100.761 ± 0.003°
Cell volume	1121.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288774 (current)	2024-01-06	cif/ Updating files of 7247591, 7247592, 7247593, 7247594, 7247595, 7247596 Original log message: Adding full bibliography for 7247591--7247596.cif.	7247591.cif
287151	2023-10-28	cif/ Adding structures of 7247591, 7247592, 7247593, 7247594, 7247595, 7247596 via cif-deposit CGI script.	7247591.cif