Crystallography Open Database

Information card for entry 1543271

Preview

Coordinates	1543271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Benzhydrylphthalazine
Formula	C21 H16 N2
Calculated formula	C21 H16 N2
SMILES	n1nc(c2c(c1)cccc2)C(c1ccccc1)c1ccccc1
Title of publication	Visible light amination/Smiles cascade: access to phthalazine derivatives
Authors of publication	Brachet, Etienne; Marzo, Leyre; Selkti, Mohamed; König, Burkhard; Belmont, Philippe
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5002
a	8.8549 ± 0.0004 Å
b	18.0318 ± 0.0009 Å
c	10.1285 ± 0.0005 Å
α	90°
β	108.362 ± 0.002°
γ	90°
Cell volume	1534.88 ± 0.13 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
185159 (current)	2016-08-07	cif/ Updating files of 1543271 Original log message: Adding full bibliography for 1543271.cif.	1543271.cif
182823	2016-05-07	cif/ Adding structures of 1543271 via cif-deposit CGI script.	1543271.cif