Crystallography Open Database

Information card for entry 1516501

Preview

Structure parameters

Formula	C23 H23 N O6
Calculated formula	C23 H23 N O6
SMILES	O=C1N(c2c([C@]31[C@@H](CC(=O)C)Cc1c(occ1)[C@@H]3C(=O)OCC)cccc2)C(=O)C
Title of publication	Asymmetric Dearomatic Diels-Alder Reactions of Diverse Heteroarenes via π-System Activation.
Authors of publication	Xiao, You-Cai; Yue, Cai-Zhen; Chen, Peng-Qiao; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3208 - 3211
a	7.4232 ± 0.0001 Å
b	16.138 ± 0.0001 Å
c	16.7378 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2005.11 ± 0.03 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516501.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.	1516501.cif
119295	2014-07-05	cif/ Updating files of 1516501 Original log message: Adding full bibliography for 1516501.cif.	1516501.cif
115550	2014-06-04	cif/ Adding structures of 1516501 via cif-deposit CGI script.	1516501.cif