Crystallography Open Database

Information card for entry 4034774

Preview

Coordinates	4034774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O2 S
Calculated formula	C26 H21 N O2 S
SMILES	S=C1N(C(=O)C[C@H]([C@@]21C(=O)c1ccccc1CC2)c1ccccc1)c1ccccc1
Title of publication	Participation of β-Ketothioamides in N-Heterocyclic Carbene-Catalyzed [3 + 3] Spiroannulation: Asymmetric Synthesis of Functionalized Spiro-piperidinone Derivatives.
Authors of publication	Lu, Hong; Tan, Chang-Yin; Zhang, Huan-Xin; Zhang, Jia-Lu; Liu, Jin-Yu; Li, Hong-Yu; Xu, Peng-Fei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15245 - 15255
a	6.4402 ± 0.0002 Å
b	16.5039 ± 0.0006 Å
c	19.2685 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2048.02 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0481
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
226297 (current)	2019-11-11	cif/ Adding structures of 4034774 via cif-deposit CGI script.	4034774.cif