Crystallography Open Database

Information card for entry 1548695

Preview

Coordinates	1548695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N4 O3
Calculated formula	C16 H15 N4 O3
SMILES	O=c1[nH]cc2Oc3cc4C([N](=O)C(c4cc3Nc2n1)(C)C)(C)C
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	5.731 ± 0.002 Å
b	9.162 ± 0.004 Å
c	31.739 ± 0.012 Å
α	90°
β	91.23 ± 0.012°
γ	90°
Cell volume	1666.1 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1676
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.233
Weighted residual factors for all reflections included in the refinement	0.279
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
205257 (current)	2018-01-16	cif/ Adding structures of 1548695 via cif-deposit CGI script.	1548695.cif