Crystallography Open Database

Information card for entry 1547737

Preview

Coordinates	1547737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N O4
Calculated formula	C27 H31 N O4
SMILES	O=C(OCC)[C@@]12[C@](NC(=C([C@@H]2c2ccccc2)C(=O)OCC)C)([C@H](c2ccccc2)C1)C.O=C(OCC)[C@]12[C@@](NC(=C([C@H]2c2ccccc2)C(=O)OCC)C)([C@@H](c2ccccc2)C1)C
Title of publication	Intermolecular [2 + 2] Cycloaddition of 1,4-Dihydropyridines with Olefins via Energy Transfer.
Authors of publication	Wang, Chengfeng; Lu, Zhan
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5888 - 5891
a	12.1961 ± 0.0013 Å
b	9.8018 ± 0.0011 Å
c	19.978 ± 0.002 Å
α	90°
β	97.063 ± 0.011°
γ	90°
Cell volume	2370.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
202854 (current)	2017-11-07	cif/ Updating files of 1547735, 1547736, 1547737, 1547738 Original log message: Adding full bibliography for 1547735--1547738.cif.	1547737.cif
202158	2017-10-20	cif/ Adding structures of 1547737 via cif-deposit CGI script.	1547737.cif