Crystallography Open Database

Information card for entry 7132588

Preview

Coordinates	7132588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O6
Calculated formula	C14 H19 N O6
SMILES	O=C1OC(OC([O-])=C1[C@H]1[C@@H]2[NH+](C)CCO[C@@H]2CC1=O)(C)C.O=C1OC(OC([O-])=C1[C@@H]1[C@H]2[NH+](C)CCO[C@H]2CC1=O)(C)C
Title of publication	Enriched switching in a donor-acceptor Stenhouse adduct <i>via</i> reversible covalent bonding.
Authors of publication	Zheng, Peng Xuan; Ou, Song Lin; Qu, Lei Yu; Zhang, Ying; Jiang, Shi Qing; Li, Xiang; Wan, Jun Xiong; Zhang, Min; Bao, Xin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	10
Pages of publication	1333 - 1336
a	17.469 ± 0.005 Å
b	7.599 ± 0.002 Å
c	11.007 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1461.1 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
289320 (current)	2024-02-04	cif/ Updating files of 7132588 Original log message: Adding full bibliography for 7132588.cif.	7132588.cif
288701	2024-01-06	cif/ Adding structures of 7132588 via cif-deposit CGI script.	7132588.cif