Crystallography Open Database

Information card for entry 1513312

Preview

Coordinates	1513312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N5 O8
Calculated formula	C26 H30 N5 O8
SMILES	[nH]1c(Nc2ccc(cc2)CCCC)nc2n(cnc2c1=O)[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
Title of publication	G-quartet formation from an N2-modified guanosine derivative
Authors of publication	Liu, Xiangyang; Kwan, Irene C. M.; Wang, Suning; Wu, Gang
Journal of publication	Organic Letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3685 - 3688
a	9.019 ± 0.002 Å
b	10.726 ± 0.003 Å
c	14.449 ± 0.004 Å
α	90°
β	105.111 ± 0.004°
γ	90°
Cell volume	1349.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0919
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1506110
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218623 (current)	2019-09-20	cif/1/ Marked entry 1513312 as a duplicate of entry 1506110.	1513312.cif
218622	2019-09-20	cif/1/ Updated bibliographic information in entries 1506110, 1513312.	1513312.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.	1513312.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1513312.cif
99229	2014-01-30	cif/ Adding structures of 1513312 via cif-deposit CGI script.	1513312.cif