Crystallography Open Database

Information card for entry 1503868

Preview

Coordinates	1503868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N O6
Calculated formula	C23 H25 N O6
SMILES	O=C1CC(C)(C)CC(=O)C21OC1=C(C2c2cc(N(=O)=O)ccc2)C(=O)CC(C1)(C)C
Title of publication	Selective formation of spiro dihydrofurans and cyclopropanes through unexpected reaction of aldehydes with 1,3-dicarbonyl compounds.
Authors of publication	Wang, Guan-Wu; Gao, Jie
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2385 - 2388
a	12.8 ± 0.003 Å
b	16.1 ± 0.003 Å
c	11.14 ± 0.002 Å
α	90°
β	113.93 ± 0.03°
γ	90°
Cell volume	2098.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1269
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503868.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503868.cif
39156	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503868 via cif-deposit CGI script.	1503868.cif