Crystallography Open Database

Information card for entry 4026998

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Structure parameters

Formula	C19 H20 N2 O3 S
Calculated formula	C19 H20 N2 O3 S
SMILES	C1(=O)N(CC=CCN1Cc1ccccc1)S(=O)(=O)c1ccc(cc1)C
Title of publication	[5 + 2] Cycloaddition Reaction of 2-Vinylaziridines and Sulfonyl Isocyanates. Synthesis of Seven-Membered Cyclic Ureas
Authors of publication	Eri Kanno; Kenichi Yamanoi; Shunsuke Koya; Isao Azumaya; Hyuma Masu; Ryu Yamasaki; Shinichi Saito
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2142 - 2148
a	10.1338 ± 0.0009 Å
b	10.1569 ± 0.0009 Å
c	16.9149 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1741 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0376
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4026998.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.	4026998.cif
178448	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 4/02/69.	4026998.cif
81066	2013-04-14	cif/ Adding structures of 4026998 via cif-deposit CGI script.	4026998.cif