Crystallography Open Database

Information card for entry 4036378

Preview

Coordinates	4036378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N3 O2
Calculated formula	C27 H35 N3 O2
SMILES	O1C(=N[C@H](C1(C)C)C(C)C)c1ccccc1Nc1ccccc1C1=N[C@H](CO1)C(C)(C)C
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	9.54492 ± 0.00006 Å
b	12.68954 ± 0.00007 Å
c	19.9983 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2422.21 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4036378.cif