Crystallography Open Database

Information card for entry 1548694

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Structure parameters

Formula	C10 H7 N3 O2
Calculated formula	C10 H7 N3 O2
SMILES	O1c2c(Nc3ccccc13)nc(=O)[nH]c2
Title of publication	Crystal structure of a DNA containing the planar, phenoxazine-derived bi-functional spectroscopic probe C
Authors of publication	Thomas E. Edwards; Pavol Cekan; Gunnar W. Reginsson; Sandip A. Shelke; Adrian R. Ferre-D Amare; Olav Schiemann; Snorri Th. Sigurdsson
Journal of publication	Nucleic Acids Research
Year of publication	2011
Journal volume	39
Pages of publication	4419 - 4426
a	9.268 ± 0.007 Å
b	8.872 ± 0.006 Å
c	11.16 ± 0.008 Å
α	90°
β	112.9 ± 0.03°
γ	90°
Cell volume	845.3 ± 1.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1622
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548694.cif
205256	2018-01-16	cif/ Adding structures of 1548694 via cif-deposit CGI script.	1548694.cif