Crystallography Open Database

Information card for entry 1504315

Preview

Coordinates	1504315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N3 O5 S
Calculated formula	C28 H25 N3 O5 S
SMILES	c1cc(nc(=O)n1[C@@H]1CS[C@H](CO)O1)N.c1(c(ccc2ccccc12)O)c1c2ccccc2ccc1O
Title of publication	A Novel Method for Large-Scale Synthesis of Lamivudine through Cocrystal Formation of Racemic Lamivudine with (S)-(−)-1,1′-Bi(2-naphthol) [(S)-(BINOL)]
Authors of publication	Roy, Bhairab Nath; Singh, Girij Pal; Srivastava, Dhananjai; Jadhav, Harishchandra S.; Saini, Manmeet B.; Aher, Umesh P.
Journal of publication	Organic Process Research & Development
Year of publication	2009
Journal volume	13
Journal issue	3
Pages of publication	450
a	9.0929 ± 0.0009 Å
b	12.3452 ± 0.0012 Å
c	22.031 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2473.1 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	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.	1504315.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504315.cif
40743	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 1504315 via cif-deposit CGI script.	1504315.cif