Crystallography Open Database

Information card for entry 7241592

Preview

Coordinates	7241592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br N O
Calculated formula	C19 H16 Br N O
SMILES	Brc1ccc(C(=O)NC(C)c2cc3ccccc3cc2)cc1
Title of publication	Increasing the structural boundary of quasiracemate formation: 4-substituted naphthylamides
Authors of publication	Craddock, Drew E.; Parks, McKenzie J.; Taylor, Lauren A.; Wagner, Benjamin L.; Ruf, Michael; Wheeler, Kraig A.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	210 - 215
a	9.8905 ± 0.0005 Å
b	10.1651 ± 0.0004 Å
c	16.7066 ± 0.0007 Å
α	104.665 ± 0.002°
β	94.546 ± 0.002°
γ	106.011 ± 0.002°
Cell volume	1541.69 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
261589 (current)	2021-02-05	cif/ Updating files of 7241590, 7241591, 7241592, 7241593, 7241594, 7241595, 7241596 Original log message: Adding full bibliography for 7241590--7241596.cif.	7241592.cif
259321	2020-11-29	cif/ Adding structures of 7241590, 7241591, 7241592, 7241593, 7241594, 7241595, 7241596 via cif-deposit CGI script.	7241592.cif