Crystallography Open Database

Information card for entry 4034186

Preview

Coordinates	4034186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 N2 O4 Si
Calculated formula	C29 H36 N2 O4 Si
SMILES	[Si](O[C@@H]1[C@]2(C(=O)N(N=C2C)c2ccc(cc2)C)C(=C[C@H]([C@H]1C)C(=O)OCC)c1ccccc1)(C)(C)C
Title of publication	Stereoselective Assembly of Multifunctional Spirocyclohexene Pyrazolones That Induce Autophagy-Dependent Apoptosis in Colorectal Cancer Cells.
Authors of publication	Li, Xiang; Chen, Fei-Yu; Kang, Jing-Wen; Zhou, Jin; Peng, Cheng; Huang, Wei; Zhou, Mu-Ke; He, Gu; Han, Bo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	9138 - 9150
a	8.96693 ± 0.00009 Å
b	16.838 ± 0.0002 Å
c	18.4036 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2778.67 ± 0.06 Å³
Cell temperature	139.1 ± 0.2 K
Ambient diffraction temperature	139.1 ± 0.2 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	0.0582
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222728 (current)	2019-11-04	cif/ Adding structures of 4034186 via cif-deposit CGI script.	4034186.cif