Crystallography Open Database

Information card for entry 1505643

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Structure parameters

Formula	C11 H12 F2 N2 O3
Calculated formula	C11 H12 F2 N2 O3
SMILES	FC1(F)C=C[C@@H](N2C(=O)NC(=O)C(=C2)C)[C@H]1CO
Title of publication	Synthesis of 3',3'-difluoro-2'- hydroxymethyl-4',5'-unsaturated carbocyclic nucleosides.
Authors of publication	Yang, Yan-Yan; Xu, Jun; You, Zheng-Wei; Xu, Xiu-Hua; Qiu, Xiao-Long; Qing, Feng-Ling
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	26
Pages of publication	5437 - 5440
a	7.7456 ± 0.0005 Å
b	7.7456 ± 0.0005 Å
c	34.484 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1791.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505643.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.	1505643.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505643.cif
45793	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 1505643 via cif-deposit CGI script.	1505643.cif