Crystallography Open Database

Information card for entry 7156286

Preview

Coordinates	7156286.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 1-((4,4-dimethyl-3-phenyl-4,5-dihydroisoxazol-5-yl)methyl)-4-phenylisoquinoline-3-carboxylate
Formula	C29 H26 N2 O3
Calculated formula	C29 H26 N2 O3
Title of publication	Synthetic access to isoxazoline-functionalized isoquinolines via microwave-assisted iminoxyl radical-participated cascade cyclization of vinyl isocyanides.
Authors of publication	Xu, Yulong; Chen, Hao; Li, Wei; Xie, Qiong; Yu, Linqian; Shao, Liming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	27
Pages of publication	4996 - 5005
a	10.1449 ± 0.0002 Å
b	11.6133 ± 0.0003 Å
c	40.0056 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4713.29 ± 0.19 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	301.85 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
230618 (current)	2019-11-17	cif/ Updating files of 7156286 Original log message: Adding full bibliography for 7156286.cif.	7156286.cif
208480	2018-06-18	cif/ Adding structures of 7156286 via cif-deposit CGI script.	7156286.cif