Crystallography Open Database

Information card for entry 1545219

Preview

Coordinates	1545219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3
Calculated formula	C17 H13 N O3
SMILES	O1C(=Cc2c(/C1=C/N(=O)=O)cccc2)c1ccc(cc1)C
Title of publication	Silver-Mediated Radical C(sp(3))-H Biphosphinylation and Nitration of β-Alkynyl Ketones for Accessing Functional Isochromenes.
Authors of publication	Sun, Jun; Qiu, Jiang-Kai; Wu, Ya-Nan; Hao, Wen-Juan; Guo, Cheng; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	754 - 757
a	5.8802 ± 0.0006 Å
b	14.1927 ± 0.0013 Å
c	16.3278 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1362.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.107
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
193646 (current)	2017-03-04	cif/ Updating files of 1545219 Original log message: Adding full bibliography for 1545219.cif.	1545219.cif
191311	2017-02-04	cif/ Adding structures of 1545219 via cif-deposit CGI script.	1545219.cif