Crystallography Open Database

Information card for entry 1503493

Preview

Coordinates	1503493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O4
Calculated formula	C21 H21 N O4
SMILES	O=C1O[C@@H]([C@@H]2[C@@H](C1)C[C@H]([C@H](N(=O)=O)C2)c1ccccc1)c1ccccc1.O=C1O[C@H]([C@H]2[C@H](C1)C[C@@H]([C@@H](N(=O)=O)C2)c1ccccc1)c1ccccc1
Title of publication	Organocatalytic Michael-Knoevenagel-hetero-Diels-Alder reactions: an efficient asymmetric one-pot strategy to isochromene pyrimidinedione derivatives.
Authors of publication	Hong, Bor-Cherng; Dange, Nitin S.; Ding, Chun-Feng; Liao, Ju-Hsiou
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	2
Pages of publication	448 - 451
a	11.8807 ± 0.001 Å
b	19.0098 ± 0.0016 Å
c	8.062 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1820.8 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503493.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503493.cif
37870	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503493 via cif-deposit CGI script.	1503493.cif