Crystallography Open Database

Information card for entry 1507104

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Structure parameters

Formula	C17 H19 N O5
Calculated formula	C17 H19 N O5
SMILES	c1(ccc(cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]([C@@H]12)(C3)O)N(=O)=O.c1(ccc(cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@]([C@H]12)(C3)O)N(=O)=O
Title of publication	Samarium diiodide coupling of enones: a remarkable cascade sequence.
Authors of publication	Howells, Dean M.; Barker, Sarah M.; Watson, Faye C.; Light, Mark E.; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	12
Pages of publication	1943 - 1945
a	7.6129 ± 0.0005 Å
b	18.6167 ± 0.0015 Å
c	21.6505 ± 0.0016 Å
α	90°
β	93.835 ± 0.004°
γ	90°
Cell volume	3061.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.2361
Residual factor for significantly intense reflections	0.1343
Weighted residual factors for significantly intense reflections	0.3323
Weighted residual factors for all reflections included in the refinement	0.3783
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507104.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.	1507104.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507104.cif
51680	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507104 via cif-deposit CGI script.	1507104.cif