Crystallography Open Database

Information card for entry 4037997

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Structure parameters

Formula	C23 H22 I N O4 S
Calculated formula	C23 H22 I N O4 S
SMILES	Ic1ccc([C@]2(C(=O)OC)C3=CCCN(S(=O)(=O)c4ccc(cc4)C)C=C3C2)cc1
Title of publication	Synthesis of 3-Azabicyclo[m.2.0] Ring Systems via Copper-Catalyzed Cascade Reaction of Diazo Compounds with 1,n-Allenynes.
Authors of publication	He, Min; Chen, Nuan; Liu, Lala; Zhu, Yuqi; Li, Qing; Li, Hongguang; Lang, Ming; Wang, Jian; Peng, Shiyong
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.5993 ± 0.0011 Å
b	10.1443 ± 0.0011 Å
c	22.025 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2144.8 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0555
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
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.	4037997.cif
248670	2020-03-04	cif/ Adding structures of 4037997 via cif-deposit CGI script.	4037997.cif