Crystallography Open Database

Information card for entry 7160405

Preview

Coordinates	7160405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O3 S
Calculated formula	C20 H21 N O3 S
Title of publication	Highly enantio-selective synthesis of aza-spirocyclic indanones <i>via</i> rhodium catalysis.
Authors of publication	Kou, Cai-Lan; Yang, Long; Sun, Ling-Zhi; Li, Meng; Luo, Xi; Guo, Hong-Bo; Xie, Jian-Bo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	15
Pages of publication	3542 - 3546
a	12.3191 ± 0.0006 Å
b	11.9918 ± 0.0007 Å
c	12.3216 ± 0.0006 Å
α	90°
β	90.368 ± 0.002°
γ	90°
Cell volume	1820.21 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301159 (current)	2025-07-06	cif/ Updating files of 7160405 Original log message: Adding full bibliography for 7160405.cif.	7160405.cif
298422	2025-03-13	cif/ Adding structures of 7160405 via cif-deposit CGI script.	7160405.cif