Crystallography Open Database

Information card for entry 1555226

Preview

Coordinates	1555226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N2 O3 S
Calculated formula	C28 H24 N2 O3 S
SMILES	S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)C(=C1C(=O)c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Catalytic Asymmetric [3 + 2] Cyclization Reactions of 3-Isothiocyanato Oxindoles and Alkynyl Ketones Via an in Situ Generated Magnesium Catalyst.
Authors of publication	Wang, Linqing; Yang, Dongxu; Li, Dan; Liu, Xihong; Zhao, Qian; Zhu, Ranran; Zhang, Bangzhi; Wang, Rui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4260 - 4263
a	8.9629 ± 0.0004 Å
b	14.1297 ± 0.0008 Å
c	18.6198 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2358.1 ± 0.2 Å³
Cell temperature	295.42 ± 0.1 K
Ambient diffraction temperature	295.42 ± 0.1 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	0.0578
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
238406 (current)	2019-11-24	cif/ Adding structures of 1555226 via cif-deposit CGI script.	1555226.cif