Crystallography Open Database

Information card for entry 4037033

Preview

Coordinates	4037033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Br N2 O3 S
Calculated formula	C21 H17 Br N2 O3 S
SMILES	Brc1ccc2N(C(=O)C3(c2c1)C(=N\c1ccccc1)\SC=C3C(=O)OC)CC
Title of publication	Synthesis of Spirocyclic Oxindole Dihydrothiophenes by DBU-Catalyzed [3 + 2] Annulation of Morita-Baylis-Hillman Carbonates with Isothiocyanates.
Authors of publication	Zhao, Yuan-Yuan; Zhao, Shuai; Xie, Ji-Kang; Hu, Xiu-Qin; Xu, Peng-Fei
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10532 - 10537
a	10.5994 ± 0.0011 Å
b	11.0901 ± 0.0013 Å
c	18.718 ± 0.002 Å
α	81.304 ± 0.009°
β	87.027 ± 0.009°
γ	73.828 ± 0.01°
Cell volume	2088.8 ± 0.4 Å³
Cell temperature	293.64 ± 0.1 K
Ambient diffraction temperature	293.64 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2332
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
235589 (current)	2019-11-23	cif/ Adding structures of 4037033 via cif-deposit CGI script.	4037033.cif