Crystallography Open Database

Information card for entry 4036380

Preview

Coordinates	4036380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O2
Calculated formula	C29 H31 N3 O2
SMILES	C1(OC(C)(C)[C@@H](N=1)C(C)C)c1ccccc1Nc1ccccc1C1OC[C@@H](N=1)c1ccccc1
Title of publication	Synthesis of Bis(oxazoline) Ligands Possessing C-5 gem-Disubstitution and Their Application in Asymmetric Friedel-Crafts Alkylations.
Authors of publication	O'Reilly, Steven; Aylward, Miriam; Keogh-Hansen, Caoimhe; Fitzpatrick, Brian; McManus, Helen A.; 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	10177 - 10186
a	9.86627 ± 0.00006 Å
b	10.19647 ± 0.00008 Å
c	13.1369 ± 0.0001 Å
α	112.441 ± 0.0008°
β	90.0964 ± 0.0006°
γ	91.9641 ± 0.0006°
Cell volume	1220.63 ± 0.017 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	0.0267
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
234622 (current)	2019-11-23	cif/ Adding structures of 4036378, 4036379, 4036380, 4036381, 4036382, 4036383 via cif-deposit CGI script.	4036380.cif