Crystallography Open Database

Information card for entry 4036377

Preview

Coordinates	4036377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 N O2
Calculated formula	C27 H29 N O2
SMILES	OC(c1ccccc1)(c1ccccc1)c1ccccc1C1OC(C)(C)[C@@H](N=1)C(C)C
Title of publication	Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.
Authors of publication	Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	10163 - 10176
a	8.32646 ± 0.00006 Å
b	10.47455 ± 0.00007 Å
c	13.76824 ± 0.00009 Å
α	110.587 ± 0.0006°
β	96.9805 ± 0.0005°
γ	91.5538 ± 0.0005°
Cell volume	1112.64 ± 0.014 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
234620 (current)	2019-11-23	cif/ Adding structures of 4036372, 4036373, 4036374, 4036375, 4036376, 4036377 via cif-deposit CGI script.	4036377.cif