Crystallography Open Database

Information card for entry 7155031

Preview

Coordinates	7155031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N O S
Calculated formula	C25 H20 N O S
SMILES	S1[C@@H](c2n(C[C@H]1c1ccccc1)c1ccccc1c2C)c1ccc(cc1)OC
Title of publication	Stereoselective synthesis of thiazino[4,3-a]indoles using the thia-Pictet-Spengler reaction of indoles bearing N-tethered thiols and vinylogous thiocarbonates.
Authors of publication	Gharpure, Santosh J.; Nanda, Santosh K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	24
Pages of publication	5586 - 5590
a	8.0511 ± 0.001 Å
b	13.583 ± 0.016 Å
c	9.587 ± 0.011 Å
α	90°
β	109.73 ± 0.019°
γ	90°
Cell volume	986.9 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2299
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7155031.cif
183759	2016-06-18	cif/ Updating files of 7155031 Original log message: Adding full bibliography for 7155031.cif.	7155031.cif
178321	2016-03-18	cif/ Adding structures of 7155031 via cif-deposit CGI script.	7155031.cif