Crystallography Open Database

Information card for entry 4037872

Preview

Coordinates	4037872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 Cl N3 O4 S
Calculated formula	C31 H34 Cl N3 O4 S
SMILES	S(=O)(=O)(N1C=C([C@]2(c3c(N([C@@H]2NC(=O)OC(C)(C)C)C)cccc3)CC1)c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C=C([C@@]2(c3c(N([C@H]2NC(=O)OC(C)(C)C)C)cccc3)CC1)c1ccc(Cl)cc1)c1ccc(cc1)C
Title of publication	Diastereoselective Syntheses of Spiro[indoline-3,4'-pyridin]-2-yl)carbamates via AgOTf/Ph3P-Catalyzed Tandem Cyclizations of Tryptamine-Ynesulfonamides.
Authors of publication	Liang, Guoduan; Pang, Yadong; Ji, Yanjun; Zhuang, Kaitong; Li, Linji; Xie, Fukai; Yang, Lu; Cheng, Maosheng; Lin, Bin; Liu, Yongxiang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.4939 ± 0.0005 Å
b	25.4522 ± 0.001 Å
c	19.9319 ± 0.0009 Å
α	90°
β	95.614 ± 0.004°
γ	90°
Cell volume	5803 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
247326 (current)	2020-01-29	cif/ Adding structures of 4037872 via cif-deposit CGI script.	4037872.cif