Crystallography Open Database

Information card for entry 1567538

Preview

Coordinates	1567538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N O4
Calculated formula	C33 H39 N O4
SMILES	O1c2c([C@H](c3c([nH]c4c3cc(cc4)C)C1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc2.OCC
Title of publication	Dynamic kinetic resolution of γ,γ-disubstituted indole 2-carboxaldehydes <i>via</i> NHC-Lewis acid cooperative catalysis for the synthesis of tetracyclic ε-lactones.
Authors of publication	Balanna, Kuruva; Barik, Soumen; Shee, Sayan; Gonnade, Rajesh G.; Biju, Akkattu T.
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	39
Pages of publication	11513 - 11518
a	9.28 ± 0.001 Å
b	17.0143 ± 0.0019 Å
c	10.0461 ± 0.001 Å
α	90°
β	115.351 ± 0.005°
γ	90°
Cell volume	1433.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
278978 (current)	2022-11-07	cif/ Updating files of 1567538 Original log message: Adding full bibliography for 1567538.cif.	1567538.cif
277444	2022-08-30	cif/ Adding structures of 1567538 via cif-deposit CGI script.	1567538.cif