Crystallography Open Database

Information card for entry 1520576

1520575 << 1520576 >> 1520577

Preview

Coordinates	1520576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N3
Calculated formula	C21 H15 N3
SMILES	n1n(c2ncc3c(c2c1C)ccc1ccccc31)c1ccccc1
Title of publication	The Aryne aza-Diels-Alder Reaction: Flexible Syntheses of Isoquinolines.
Authors of publication	Castillo, Juan-Carlos; Quiroga, Jairo; Abonia, Rodrigo; Rodriguez, Jean; Coquerel, Yoann
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3374 - 3377
a	14.0946 ± 0.0002 Å
b	11.4421 ± 0.0002 Å
c	9.74761 ± 0.00017 Å
α	90°
β	99.2056 ± 0.0017°
γ	90°
Cell volume	1551.77 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0479
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204128 (current)	2017-12-10	cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240.	1520576.cif
140258	2015-07-05	cif/ Updating files of 1520575, 1520576 Original log message: Adding full bibliography for 1520575--1520576.cif.	1520576.cif
139366	2015-06-19	cif/ Adding structures of 1520576 via cif-deposit CGI script.	1520576.cif