Crystallography Open Database

Information card for entry 1504305

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Structure parameters

Formula	C19 H21 N O6
Calculated formula	C19 H21 N O6
SMILES	OC1=C([C@@H]([C@@H]([C@@H]2[C@H]1CCC2)C=O)c1ccc(N(=O)=O)cc1)C(=O)OCC
Title of publication	A new organocatalyzed Michael-Michael cascade reaction generates highly substituted fused carbocycles.
Authors of publication	McGarraugh, Patrick G.; Brenner, Stacey E.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5654 - 5657
a	9.293 ± 0.0019 Å
b	8.065 ± 0.0016 Å
c	11.846 ± 0.002 Å
α	90°
β	92.98 ± 0.03°
γ	90°
Cell volume	886.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0363
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1504305.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.	1504305.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504305.cif
39590	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504305 via cif-deposit CGI script.	1504305.cif