Crystallography Open Database

Information card for entry 1517848

Preview

Coordinates	1517848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 N2 O5
Calculated formula	C27 H31 N2 O5
SMILES	O(c1cc2CCN(c3ccc(cc3)C)[C@@H](c2cc1OC)C1=CCN(C1=O)C(=O)OC(C)(C)C)C.O(c1cc2C=CN(c3ccc(cc3)C)[C@@H](c2cc1OC)C1=CCN(C1=O)C(=O)OC(C)(C)C)C
Title of publication	Organocatalyzed Asymmetric Oxidative Coupling of α-Csp(3)-H of Tertiary Amines to α,β-Unsaturated γ-Butyrolactam: Synthesis of MBH-Type Products.
Authors of publication	Ma, Yunxia; Zhang, Gen; Zhang, Jinlong; Yang, Dongxu; Wang, Rui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5358 - 5361
a	38.5889 ± 0.0017 Å
b	38.5889 ± 0.0017 Å
c	6.4839 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	8361.6 ± 0.6 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.2453
Weighted residual factors for all reflections included in the refinement	0.2669
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1517848.cif
127251	2014-11-12	cif/ Updating files of 1517848 Original log message: Adding full bibliography for 1517848.cif.	1517848.cif
124340	2014-09-27	cif/ Adding structures of 1517848 via cif-deposit CGI script.	1517848.cif