Crystallography Open Database

Information card for entry 7218823

Preview

Coordinates	7218823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 F N O3 S
Calculated formula	C23 H22 F N O3 S
SMILES	S(=O)(=O)(n1c2[C@H]([C@@H]3C=C[C@H](c2c2ccc(F)cc12)C3)COC)c1ccc(cc1)C.S(=O)(=O)(n1c2[C@@H]([C@H]3C=C[C@@H](c2c2ccc(F)cc12)C3)COC)c1ccc(cc1)C
Title of publication	One Pot Hydroamination/[4+3] Cycloaddition: Synthesis towards the Cyclohepta[b]indole Core of Silicine and Ervatamine
Authors of publication	XUE, Jijun; Zhang, Jie; Shao, Jidong; Wang, Yongxiang; Li, Ying
Journal of publication	RSC Adv.
Year of publication	2014
a	23.1688 ± 0.0016 Å
b	8.5376 ± 0.0004 Å
c	20.5949 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4073.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180519 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218823.cif
127559	2014-11-20	cif/ Adding structures of 7218823 via cif-deposit CGI script.	7218823.cif