Crystallography Open Database

Information card for entry 1506250

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Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	O=c1n2c(ccc1)c1nc3c(OC)cccc3cc1C2
Title of publication	Synthesis of the parent and substituted tetracyclic ABCD ring cores of camptothecins via 1-(3-aryl-2-propynyl)- 1,6-dihydro-6-oxo-2-pyridinecarbonitriles.
Authors of publication	Dai, Weixiang; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4665 - 4667
a	7.164 ± 0.0009 Å
b	20.24 ± 0.003 Å
c	9.0634 ± 0.0013 Å
α	90°
β	110.805 ± 0.002°
γ	90°
Cell volume	1228.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
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.	1506250.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.	1506250.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506250.cif
48123	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506250 via cif-deposit CGI script.	1506250.cif