Crystallography Open Database

Information card for entry 1507121

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Structure parameters

Formula	C8 H11 N O3
Calculated formula	C8 H11 N O3
SMILES	Oc1c(c[nH]c1C(=O)OCC)C
Title of publication	Synthesis and peptide binding properties of methoxypyrrole amino acids (MOPAS).
Authors of publication	Bonauer, Christoph; Zabel, Manfred; König, Burkhard
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	9
Pages of publication	1349 - 1352
a	7.0752 ± 0.0006 Å
b	11.9826 ± 0.0012 Å
c	9.9718 ± 0.0008 Å
α	90°
β	93.814 ± 0.01°
γ	90°
Cell volume	843.53 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1507121.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.	1507121.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507121.cif
51692	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507121 via cif-deposit CGI script.	1507121.cif