Crystallography Open Database

Information card for entry 1571481

Preview

Coordinates	1571481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O3
Calculated formula	C22 H16 N2 O3
SMILES	O=C1N(N=C([C@]21OC(=O)[C@H]2c1c2ccccc2ccc1)C)c1ccccc1
Title of publication	De-epimerizing DyKAT of β-lactones generated by isothiourea-catalysed enantioselective [2 + 2] cycloaddition.
Authors of publication	Conboy, Aífe; Goodfellow, Alister S.; Kasten, Kevin; Dunne, Joanne; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	23
Pages of publication	8896 - 8904
a	6.3985 ± 0.0003 Å
b	11.144 ± 0.0006 Å
c	24.0417 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1714.29 ± 0.14 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292924 (current)	2024-07-05	cif/ Updating files of 1571481, 1571482 Original log message: Adding full bibliography for 1571481--1571482.cif.	1571481.cif
291347	2024-04-25	cif/ Adding structures of 1571481, 1571482 via cif-deposit CGI script.	1571481.cif