Crystallography Open Database

Information card for entry 1555331

Preview

Coordinates	1555331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O2
Calculated formula	C18 H22 N2 O2
SMILES	C1CC2(CC1)C(=O)/C(=C/N(C)C)OC\2=N/c1ccc(C)cc1
Title of publication	Phenyliodine(III) Diacetate Mediated Oxidative Cyclization of 1-Alkenoyl-1-carbamoyl Cycloalkanes: Access to Spiro-Fused Dihydrofuran-3(2H)-ones.
Authors of publication	Yuan, Jingwen; Zhang, Qian; Yu, Mangfei; Huang, Peng; Zhang, Rui; Dong, Dewen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	5012 - 5015
a	8.34 ± 0.011 Å
b	25.16 ± 0.03 Å
c	8.134 ± 0.01 Å
α	90°
β	109.63 ± 0.02°
γ	90°
Cell volume	1608 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2259
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.3043
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238496 (current)	2019-11-24	cif/ Adding structures of 1555331 via cif-deposit CGI script.	1555331.cif