Crystallography Open Database

Information card for entry 4030298

Preview

Coordinates	4030298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O5 S
Calculated formula	C26 H26 N2 O5 S
SMILES	c1(c(cccc1)N(=O)=O)S(=O)(=O)N1Cc2ccccc2[C@@]2(C1)CCO[C@H](C2)c1cc(ccc1)C.N1(Cc2ccccc2[C@]2(C1)CCO[C@@H](C2)c1cc(ccc1)C)S(=O)(=O)c1c(N(=O)=O)cccc1
Title of publication	Stereoselective Synthesis of Hexahydro-1H-spiro[isoquinoline-4,4'-pyran] Scaffolds through an Intramolecular Prins Cascade Process.
Authors of publication	Subba Reddy, B. V.; Medaboina, Durgaprasad; Sridhar, B.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	653
a	11.8197 ± 0.0018 Å
b	13.799 ± 0.002 Å
c	14.935 ± 0.002 Å
α	82.224 ± 0.003°
β	80.254 ± 0.003°
γ	78.604 ± 0.003°
Cell volume	2340.3 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030298.cif
130752	2015-02-04	cif/ Updating files of 4030298 Original log message: Adding full bibliography for 4030298.cif.	4030298.cif
128328	2014-12-06	cif/ Adding structures of 4030298 via cif-deposit CGI script.	4030298.cif