Crystallography Open Database

Information card for entry 1506114

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Structure parameters

Formula	C20 H27 N O5
Calculated formula	C20 H27 N O5
SMILES	[C@@H]1(CC(=O)[C@H]2[C@@]1([C@H]1C=C([C@]3(COCC(=O)[C@H]23)O1)C)C(=O)NCC)C(C)C
Title of publication	Novel reaction pathways for 2-pyridone [4+4] photoadducts.
Authors of publication	Chen, Peiling; Chen, Yanping; Carroll, Patrick J.; Sieburth, Scott McN
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3367 - 3370
a	8.4416 ± 0.0005 Å
b	8.4416 ± 0.0005 Å
c	24.5449 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1749.08 ± 0.18 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506114.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506114.cif
176729	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.	1506114.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506114.cif
48005	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506114 via cif-deposit CGI script.	1506114.cif