Crystallography Open Database

Information card for entry 1505675

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Structure parameters

Formula	C13 H14 O5
Calculated formula	C13 H14 O5
SMILES	[C@@H]1(C(=O)O[C@H](C(=O)O1)C)COCc1ccccc1
Title of publication	Functional lactide monomers: methodology and polymerization.
Authors of publication	Gerhardt, Warren W.; Noga, David E.; Hardcastle, Kenneth I.; García, Andrés J; Collard, David M.; Weck, Marcus
Journal of publication	Biomacromolecules
Year of publication	2006
Journal volume	7
Journal issue	6
Pages of publication	1735 - 1742
a	8.9778 ± 0.0008 Å
b	5.9703 ± 0.0008 Å
c	12.6038 ± 0.0013 Å
α	90°
β	107.981 ± 0.005°
γ	90°
Cell volume	642.57 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1505675.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.	1505675.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505675.cif
47365	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505675 via cif-deposit CGI script.	1505675.cif