Crystallography Open Database

Information card for entry 1513732

Preview

Coordinates	1513732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N3 O5
Calculated formula	C24 H27 N3 O5
SMILES	O/N=C(\c1ccccc1)c1ccccc1[C@@H]1C=CC[C@H]1N(NC(=O)OCC)C(=O)OCC.O/N=C(\c1ccccc1)c1ccccc1[C@H]1C=CC[C@@H]1N(NC(=O)OCC)C(=O)OCC
Title of publication	Rh(iii)-catalyzed C‒H activation‒desymmetrization of diazabicycles with arenes: facile synthesis of functionalized cyclopentenes
Authors of publication	Zhang, Yan; Wu, Qifan; Cui, Sunliang
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	297
a	8.9819 ± 0.0006 Å
b	10.28 ± 0.0009 Å
c	13.008 ± 0.0011 Å
α	86.49 ± 0.007°
β	73.036 ± 0.007°
γ	79.688 ± 0.007°
Cell volume	1130.21 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0678
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1513732.cif
105122	2014-03-11	cif/ Adding structures of 1513732 via cif-deposit CGI script.	1513732.cif