Crystallography Open Database

Information card for entry 1542275

Preview

Coordinates	1542275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N4 O
Calculated formula	C21 H22 N4 O
SMILES	O=C(NCC)[C@@]12N3[C@@H](c4ccccc4)C([C@@H]1C=CC[C@@H]2CC3)(C#N)C#N.O=C(NCC)[C@]12N3[C@H](c4ccccc4)C([C@H]1C=CC[C@H]2CC3)(C#N)C#N
Title of publication	Combining photochemistry and catalysis: rapid access to sp3‒ rich polyheterocycles from simple pyrroles
Authors of publication	Blackham, Emma E.; Knowles, Jonathan P.; Burgess, Jonathan; Booker-Milburn, Kevin I.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	2302
a	20.862 ± 0.003 Å
b	10.4975 ± 0.0017 Å
c	16.69 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3655.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
177729 (current)	2016-03-05	cif/ Updating files of 1542275, 1542276, 1542277 Original log message: Adding full bibliography for 1542275--1542277.cif.	1542275.cif
174453	2016-01-14	cif/ Adding structures of 1542275, 1542276, 1542277 via cif-deposit CGI script.	1542275.cif