Crystallography Open Database

Information card for entry 7234939

Preview

Coordinates	7234939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H41 N3 O3
Calculated formula	C25 H41 N3 O3
Title of publication	Monitoring the hydrogen bond net configuration and the dimensionality of aniline and phenyloxamate by adding 1H-pyrazole and isoxazole as substituents for molecular self-recognition
Authors of publication	Oliveira, Willian X. C.; do Pim, Walace D.; Pinheiro, Carlos B.; Journaux, Yves; Julve, Miguel; Pereira, Cynthia L. M.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	17
Pages of publication	2818
a	11.7417 ± 0.0014 Å
b	9.6253 ± 0.0015 Å
c	22.1211 ± 0.0015 Å
α	90°
β	99.154 ± 0.008°
γ	90°
Cell volume	2468.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0746
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
223248 (current)	2019-11-05	cif/ Adding structures of 7234936, 7234937, 7234938, 7234939, 7234940 via cif-deposit CGI script.	7234939.cif