Crystallography Open Database

Information card for entry 1553980

Preview

Coordinates	1553980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N O4
Calculated formula	C14 H15 N O4
SMILES	c1(ccc(cc1)[C@H]1[C@H]2C(=CCCO2)CCO1)N(=O)=O.c1(ccc(cc1)[C@@H]1[C@@H]2C(=CCCO2)CCO1)N(=O)=O
Title of publication	Tandem Prins-type cyclization for the stereoselective construction of fused polycyclic ring systems
Authors of publication	Someswarao, B.; P., Rasvan Khan; Reddy, B. Jagan Mohan; B., Sridhar; B., V. Subba Reddy
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	8
Pages of publication	1320
a	13.13 ± 0.04 Å
b	12.87 ± 0.04 Å
c	7.8 ± 0.02 Å
α	90°
β	105.51 ± 0.02°
γ	90°
Cell volume	1270 ± 6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1204
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.2015
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
236231 (current)	2019-11-24	cif/ Adding structures of 1553978, 1553979, 1553980 via cif-deposit CGI script.	1553980.cif