Crystallography Open Database

Information card for entry 1507123

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Structure parameters

Formula	C9 H13 N O3
Calculated formula	C9 H13 N O3
SMILES	O=C(OCC)c1[nH]cc(c1OC)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	7.8615 ± 0.0009 Å
b	6.9727 ± 0.0005 Å
c	8.5838 ± 0.0009 Å
α	90°
β	91.877 ± 0.013°
γ	90°
Cell volume	470.28 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0846
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	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.	1507123.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.	1507123.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507123.cif
51694	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507123 via cif-deposit CGI script.	1507123.cif