Crystallography Open Database

Information card for entry 1506115

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Structure parameters

Formula	C21 H28 Cl N O3
Calculated formula	C21 H28 Cl N O3
SMILES	Cl[C@@H]1[C@]2([C@H]3C4=CC[C@@H]([C@@]54C(=O)N([C@@]43COC[C@]24O[C@H]15)C(C)C)C(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	7.346 ± 0.0008 Å
b	15.884 ± 0.002 Å
c	16.299 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1901.8 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
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	0.0379
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
201954 (current)	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.	1506115.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.	1506115.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506115.cif
48006	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506115 via cif-deposit CGI script.	1506115.cif