Crystallography Open Database

Information card for entry 4032459

Preview

Coordinates	4032459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N4
Calculated formula	C24 H20 N4
SMILES	n1ccc2c3ccccc3[nH]c2c1C
Title of publication	A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts.
Authors of publication	Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4328 - 4335
a	9.5865 ± 0.0002 Å
b	13.2423 ± 0.0004 Å
c	15.168 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1925.54 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for all reflections	0.0752
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1
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
196020 (current)	2017-05-04	cif/ Adding structures of 4032459 via cif-deposit CGI script.	4032459.cif