Crystallography Open Database

Information card for entry 4119552

4119551 << 4119552 >> 4119553

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Coordinates	4119552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N O3
Calculated formula	C11 H14 N O3
Title of publication	Directing Group Enhanced Carbonylative Ring Expansions of Amino-Substituted Cyclopropanes: Rhodium-Catalyzed Multicomponent Synthesis of N-Heterobicyclic Enones
Authors of publication	Megan H. Shaw; Ekaterina Y. Melikhova; Daniel P. Kloer; William G. Whittingham; John F. Bower
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4992 - 4995
a	8.0198 ± 0.0014 Å
b	8.3657 ± 0.0014 Å
c	8.8594 ± 0.0015 Å
α	67.972 ± 0.005°
β	87.261 ± 0.004°
γ	71.917 ± 0.005°
Cell volume	522.19 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4119552.cif
103711	2014-03-06	cif/ Adding structures of 4119552 via cif-deposit CGI script.	4119552.cif