Crystallography Open Database

Information card for entry 4515755

Preview

Coordinates	4515755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O2 S
Calculated formula	C25 H21 N O2 S
SMILES	s1c(C[C@]2(c3ccccc3NC2=O)[C@@]2(C(=O)C(=Cc3ccccc23)C)C)ccc1
Title of publication	Construction of Vicinal All-Carbon Quaternary Stereocenters Enabled by a Catalytic Asymmetric Dearomatization Reaction of β-Naphthols with 3-Bromooxindoles
Authors of publication	Liu, Xihong; Wang, Pengxin; Bai, Lutao; Li, Dan; Wang, Linqing; Yang, Dongxu; Wang, Rui
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10888
a	26.96 ± 0.01 Å
b	8.264 ± 0.003 Å
c	9.337 ± 0.004 Å
α	90°
β	107.363 ± 0.005°
γ	90°
Cell volume	1985.5 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
225880 (current)	2019-11-10	cif/ Adding structures of 4515755 via cif-deposit CGI script.	4515755.cif