Crystallography Open Database

Information card for entry 4033071

Preview

Structure parameters

Formula	C21 H23 N3 O4
Calculated formula	C21 H23 N3 O4
SMILES	O(C(C)(C)C)C(=O)/N=C1/N(c2ccccc2)[C@@H]2C=C[C@H]1[C@H]1C(=O)N(C)C(=O)[C@@H]21.O(C(C)(C)C)C(=O)/N=C1/N(c2ccccc2)[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(C)C(=O)[C@H]21
Title of publication	A Chemoselective N-Arylation Reaction of 2-Aminopyridine Derivatives with Arynes.
Authors of publication	Cheng, Bin; Wei, Jian; Zu, Bing; Zhao, Jianfei; Wang, Taimin; Duan, Xiaoguang; Wang, Renqi; Li, Yun; Zhai, Hongbin
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	18
Pages of publication	9410 - 9417
a	9.8054 ± 0.0019 Å
b	10.1259 ± 0.0019 Å
c	10.558 ± 0.002 Å
α	89.345 ± 0.003°
β	88.968 ± 0.004°
γ	70.63 ± 0.003°
Cell volume	988.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4033071.cif
202620	2017-11-06	cif/ Adding structures of 4033071 via cif-deposit CGI script.	4033071.cif