Crystallography Open Database

Information card for entry 4032457

Preview

Coordinates	4032457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 N2
Calculated formula	C11 H8 N2
SMILES	c12cnccc1c1ccccc1[nH]2
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	5.844 ± 0.0001 Å
b	9.814 ± 0.0001 Å
c	14.4195 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	827.002 ± 0.017 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	0.0267
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for all reflections	0.0726
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.0001
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
196018 (current)	2017-05-04	cif/ Adding structures of 4032457 via cif-deposit CGI script.	4032457.cif