Crystallography Open Database

Information card for entry 1540534

Preview

Coordinates	1540534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	N(C1(Oc2c(C1=C)cccc2)c1ccccc1)C(=O)C
Title of publication	Cascade Synthesis of 3-Alkylidene Dihydrobenzofuran Derivatives via Rhodium(III)-Catalyzed Redox-Neutral C-H Functionalization/Cyclization.
Authors of publication	Zhou, Zhi; Liu, Guixia; Chen, Yan; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5874 - 5877
a	12.452 ± 0.002 Å
b	9.3523 ± 0.0016 Å
c	11.841 ± 0.002 Å
α	90°
β	98.748 ± 0.004°
γ	90°
Cell volume	1362.9 ± 0.4 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	0.0894
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170830 (current)	2015-12-06	cif/ Updating files of 1540534 Original log message: Adding full bibliography for 1540534.cif.	1540534.cif
170341	2015-11-17	cif/ Adding structures of 1540534 via cif-deposit CGI script.	1540534.cif