Crystallography Open Database

Information card for entry 1506036

Preview

Coordinates	1506036.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06013
Formula	C23 H27 N O8
Calculated formula	C23 H27 N O8
SMILES	O=C1OCC2=C1CC[C@H](N2Cc1ccccc1)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
Title of publication	Torquoselective 6pi-electron electrocyclic ring closure of 1-azatrienes containing acyclic chirality at the C-terminus.
Authors of publication	Sydorenko, Nadiya; Hsung, Richard P.; Vera, Eymi L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2611 - 2614
a	8.5273 ± 0.0007 Å
b	12.8564 ± 0.001 Å
c	20.441 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2241 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506036.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506036.cif
47942	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506036 via cif-deposit CGI script.	1506036.cif