Crystallography Open Database

Information card for entry 4036325

Preview

Coordinates	4036325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Cl N3
Calculated formula	C32 H28 Cl N3
SMILES	Clc1ccc([C@@H]2N(c3n(nc(c3c3c2cccc3)C(C)(C)C)c2ccccc2)c2ccccc2)cc1
Title of publication	Pseudo-Multicomponent Reactions of Arynes with N-Aryl Imines.
Authors of publication	Castillo, Juan-Carlos; Quiroga, Jairo; Abonia, Rodrigo; Rodriguez, Jean; Coquerel, Yoann
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9767 - 9773
a	9.7402 ± 0.0004 Å
b	11.0764 ± 0.0005 Å
c	23.9164 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2580.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0775
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	4036325.cif
234550	2019-11-23	cif/ Adding structures of 4036325 via cif-deposit CGI script.	4036325.cif