Crystallography Open Database

Information card for entry 1515270

Preview

Coordinates	1515270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Br N2 O
Calculated formula	C24 H25 Br N2 O
SMILES	Brc1ccc(cc1)CN1CC[C@]2(N=C(C=C2)c2ccc(OC)cc2)[C@H](C1)C=C
Title of publication	Asymmetric dearomatization of pyrroles via Ir-catalyzed allylic substitution reaction: enantioselective synthesis of spiro-2H-pyrroles
Authors of publication	Zhuo, Chun-Xiang; Liu, Wen-Bo; Wu, Qing-Feng; You, Shu-Li
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	1
Pages of publication	205
a	7.4734 ± 0.0019 Å
b	46.036 ± 0.012 Å
c	6.1199 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2105.5 ± 0.9 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176729 (current)	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.	1515270.cif
110924	2014-04-20	cif/ Adding structures of 1515270 via cif-deposit CGI script.	1515270.cif