Crystallography Open Database

Information card for entry 2019736

2019735 << 2019736 >> 2019737

Preview

Coordinates	2019736.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(±)-<i>cis</i>-Ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate
Formula	C11 H18 N2 O2 S
Calculated formula	C11 H18 N2 O2 S
SMILES	N1C(=S)CC[C@H]2CN(CC[C@@H]12)C(=O)OCC.N1C(=S)CC[C@@H]2CN(CC[C@H]12)C(=O)OCC
Title of publication	Preparation and structural analysis of (±)-<i>cis</i>-ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate and (±)-<i>trans</i>-ethyl 2-oxooctahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridine-5-carboxylate
Authors of publication	Schwehm, Carolin; Lewis, William; Blake, Alexander J.; Kellam, Barrie; Stocks, Michael J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	12
a	15.06714 ± 0.00017 Å
b	8.30759 ± 0.00008 Å
c	19.5481 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2446.87 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019736.cif
127492	2014-11-19	cif/ hkl/ Adding structures of 2019736, 2019737 via cif-deposit CGI script.	2019736.cif