Crystallography Open Database

Information card for entry 4036339

Preview

Coordinates	4036339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 N O2
Calculated formula	C28 H27 N O2
SMILES	O1C2=C(/C(=N/c3ccc(OC)cc3)CC(C)(C)C2)[C@H](c2c1cccc2)c1ccccc1
Title of publication	Catalytic Chemo-, E/Z-, and Enantioselective Cyclizations of o-Hydroxybenzyl Alcohols with Dimedone-Derived Enaminones.
Authors of publication	Zhao, Jia-Jia; Zhang, Yu-Chen; Xu, Meng-Meng; Tang, Man; Shi, Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	10016 - 10024
a	9.9358 ± 0.0002 Å
b	14.1582 ± 0.0003 Å
c	15.964 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2245.7 ± 0.08 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0363
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234573 (current)	2019-11-23	cif/ Adding structures of 4036339 via cif-deposit CGI script.	4036339.cif