Crystallography Open Database

Information card for entry 7112795

Preview

Coordinates	7112795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.25 H28.5 N5 O5.5
Calculated formula	C25.25 H28.5 N5 O5.5
SMILES	c1nc(c2c(n1)n(c(c1ccc(cc1)c1ccc(cc1)C(=O)C)n2)[C@H]1C[C@@H]([C@@H](CO)O1)O)N.CO.O.OC
Title of publication	A sequential direct arylation/Suzuki-Miyaura cross-coupling transformation of unprotected 2'-deoxyadenosine affords a novel class of fluorescent analogues.
Authors of publication	Storr, Thomas E.; Strohmeier, Johanna A.; Baumann, Christoph G.; Fairlamb, Ian J. S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6470 - 6472
a	12.5839 ± 0.0014 Å
b	29.99 ± 0.003 Å
c	13.3097 ± 0.0015 Å
α	90°
β	98.783 ± 0.002°
γ	90°
Cell volume	4964.1 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112795.cif
125477	2014-10-16	cif/7 Fixing some Z values and formulae.	7112795.cif
112092	2014-04-29	cif/ Adding structures of 7112795 via cif-deposit CGI script.	7112795.cif