Crystallography Open Database

Information card for entry 1504297

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Structure parameters

Formula	C16 H11 N3 O3
Calculated formula	C16 H11 N3 O3
SMILES	c1(c(c(c([O-])c2c1OC(c1cccc[n+]21)CC)C#N)C#N)O
Title of publication	Preparation of zwitterionic hydroquinone-fused [1,4]oxazinium derivatives via a photoinduced intramolecular dehydrogenative-coupling reaction.
Authors of publication	Yi, Chenyi; Liu, Shi-Xia; Neels, Antonia; Renaud, Philippe; Decurtins, Silvio
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	23
Pages of publication	5530 - 5533
a	21.754 ± 0.003 Å
b	8.501 ± 0.0018 Å
c	14.483 ± 0.002 Å
α	90°
β	102.299 ± 0.011°
γ	90°
Cell volume	2616.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2272
Weighted residual factors for all reflections included in the refinement	0.2586
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
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.	1504297.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.	1504297.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504297.cif
39582	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504297 via cif-deposit CGI script.	1504297.cif