Crystallography Open Database

Information card for entry 1568526

Preview

Coordinates	1568526.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-(isoquinolin-1-yl)phenyl)(phenyl)methanone
Formula	C22 H15 N O
Calculated formula	C22 H15 N O
SMILES	O=C(c1ccccc1)c1ccc(cc1)c1nccc2ccccc12
Title of publication	Nitrogen atom insertion into indenes to access isoquinolines.
Authors of publication	Finkelstein, Patrick; Reisenbauer, Julia C.; Botlik, Bence B.; Green, Ori; Florin, Andri; Morandi, Bill
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2954 - 2959
a	9.8089 ± 0.0003 Å
b	8.7371 ± 0.0002 Å
c	18.3869 ± 0.0005 Å
α	90°
β	104.498 ± 0.003°
γ	90°
Cell volume	1525.6 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0803
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
282293 (current)	2023-04-04	cif/ Updating files of 1568525, 1568526 Original log message: Adding full bibliography for 1568525--1568526.cif.	1568526.cif
281115	2023-02-24	cif/ Adding structures of 1568525, 1568526 via cif-deposit CGI script.	1568526.cif