Crystallography Open Database

Information card for entry 7156035

Preview

Coordinates	7156035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 Br N O3.5 S
Calculated formula	C27 H25 Br N O3.5 S
SMILES	Brc1c2[C@]3(S[C@H]([C@@H](O)C[C@@H]3c3ccccc3)C(=O)c3ccccc3)C(=O)Nc2ccc1.CCOCC.Brc1c2[C@@]3(S[C@@H]([C@H](O)C[C@H]3c3ccccc3)C(=O)c3ccccc3)C(=O)Nc2ccc1.CCOCC
Title of publication	Synthesis of spiro-tetrahydrothiopyran-oxindoles by Michael-aldol cascade reactions: discovery of potential P53-MDM2 inhibitors with good antitumor activity.
Authors of publication	Wang, Shengzheng; Chen, Shuqiang; Guo, Zhongjie; He, Shipeng; Zhang, Fan; Liu, Xueying; Chen, Weiping; Zhang, Shengyong; Sheng, Chunquan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	4
Pages of publication	625 - 634
a	12.813 ± 0.002 Å
b	14.49 ± 0.002 Å
c	16.225 ± 0.004 Å
α	108.147 ± 0.003°
β	98.12 ± 0.004°
γ	116.118 ± 0.002°
Cell volume	2429.6 ± 0.8 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 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	0.1058
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1788
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
230705 (current)	2019-11-17	cif/ Updating files of 7156035 Original log message: Adding full bibliography for 7156035.cif.	7156035.cif
204481	2017-12-22	cif/ Adding structures of 7156035 via cif-deposit CGI script.	7156035.cif