Crystallography Open Database

Information card for entry 4027518

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Structure parameters

Formula	C22 H20 N2 O
Calculated formula	C22 H20 N2 O
SMILES	O(c1ccc(c2nn3c(cc4ccc(cc4c3c2)C)C2CC2)cc1)C
Title of publication	Metal Cocatalyzed Tandem Alkynylative Cyclization Reaction of in Situ Formed N-Iminoisoquinolinium Ylides with Bromoalkynes via C-H Bond Activation
Authors of publication	Ping Huang; Qin Yang; Zhiyuan Chen; Qiuping Ding; Jingshi Xu; Yiyuan Peng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8092 - 8098
a	8.2463 ± 0.0011 Å
b	8.2323 ± 0.0011 Å
c	13.291 ± 0.0018 Å
α	90°
β	105.257 ± 0.001°
γ	90°
Cell volume	870.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027518.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027518.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027518.cif
81600	2013-04-15	cif/ Adding structures of 4027518 via cif-deposit CGI script.	4027518.cif