Crystallography Open Database

Information card for entry 1508337

Preview

Coordinates	1508337.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12090a
Formula	C24 H34 Br Cl N4 O7
Calculated formula	C24 H34 Br Cl N4 O7
SMILES	Brc1ccc(C(=O)Nc2nc([n+]([C@@H]3O[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)CO)cc2)NCCO)cc1.OCCC.[Cl-]
Title of publication	Efficient preparation of 2,4-diaminopyrimidine nucleosides: total synthesis of lysidine and agmatidine.
Authors of publication	Kopina, Brett J.; Lauhon, Charles T.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4118 - 4121
a	5.6722 ± 0.0006 Å
b	8.1511 ± 0.0009 Å
c	14.9077 ± 0.0017 Å
α	102.962 ± 0.001°
β	94.38 ± 0.001°
γ	93.876 ± 0.001°
Cell volume	667.18 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	1508337.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508337.cif
66318	2012-09-09	cif/ Adding structures of 1508337 via cif-deposit CGI script.	1508337.cif