Crystallography Open Database

Information card for entry 1505846

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Structure parameters

Formula	C13 H11 N O5
Calculated formula	C13 H11 N O5
SMILES	o1c(c(cc1)C(=O)OCC)c1ccc(cc1)N(=O)=O
Title of publication	Hydrogen-mediated aldol reductive coupling of vinyl ketones catalyzed by rhodium: high syn-selectivity through the effect of tri-2-furylphosphine.
Authors of publication	Jung, Cheol-Kyu; Garner, Susan A.; Krische, Michael J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	519 - 522
a	13.1593 ± 0.0003 Å
b	13.2888 ± 0.0006 Å
c	6.9813 ± 0.0006 Å
α	90°
β	100.367 ± 0.003°
γ	90°
Cell volume	1200.9 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2318
Residual factor for significantly intense reflections	0.1881
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	2.086
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.	1505846.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.	1505846.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505846.cif
47785	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505846 via cif-deposit CGI script.	1505846.cif