Crystallography Open Database

Information card for entry 4036327

Preview

Structure parameters

Formula	C35 H31 N3 O
Calculated formula	C35 H31 N3 O
SMILES	O(c1ccc(C2N(c3c(c4c2cccc4)c(c(NC(C)(C)C)c2ccccc32)C#N)c2ccccc2)cc1)C
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	10.1193 ± 0.0013 Å
b	29.068 ± 0.002 Å
c	10.5161 ± 0.001 Å
α	90°
β	111.963 ± 0.013°
γ	90°
Cell volume	2868.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036327.cif
288248	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.	4036327.cif
234553	2019-11-23	cif/ Adding structures of 4036327 via cif-deposit CGI script.	4036327.cif