Crystallography Open Database

Information card for entry 1568525

Preview

Coordinates	1568525.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Bromoisoquinoline
Formula	C9 H8 Br N O
Calculated formula	C9 H8 Br N O
SMILES	Brc1ccc2cnccc2c1.O
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	12.0681 ± 0.0005 Å
b	4.8252 ± 0.0002 Å
c	15.0066 ± 0.0007 Å
α	90°
β	94.654 ± 0.004°
γ	90°
Cell volume	870.97 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0618
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
282293 (current)	2023-04-04	cif/ Updating files of 1568525, 1568526 Original log message: Adding full bibliography for 1568525--1568526.cif.	1568525.cif
281115	2023-02-24	cif/ Adding structures of 1568525, 1568526 via cif-deposit CGI script.	1568525.cif