Crystallography Open Database

Information card for entry 7215923

Preview

Coordinates	7215923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34 N6 O10 S2
Calculated formula	C23 H34 N6 O10 S2
SMILES	S1C[C@@H](n2c(=O)nc(cc2)N)O[C@H]1CO.S1[C@@H](O[C@H](n2c(=O)nc(N)cc2)C1)CO.OC(=O)CCCCCC(=O)O
Title of publication	Synthon transferability probed with IR spectroscopy: cytosine salts as models for salts of lamivudine
Authors of publication	Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4732
a	6.944 ± 0.0007 Å
b	28.891 ± 0.003 Å
c	6.9559 ± 0.0008 Å
α	90°
β	95.357 ± 0.004°
γ	90°
Cell volume	1389.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
180490 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59.	7215923.cif
113855	2014-05-16	cif/ Adding structures of 7215920, 7215921, 7215922, 7215923 via cif-deposit CGI script.	7215923.cif