Crystallography Open Database

Information card for entry 1529857

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Structure parameters

Formula	C20 H22 N2 O5 S
Calculated formula	C20 H22 N2 O5 S
SMILES	[C@@H]1(CN(/C(=N/S(=O)(=O)c2ccc(cc2)C)O1)Cc1ccccc1)COC(=O)C
Title of publication	Catalyst-Controlled Amino- versus Oxy-Acetoxylation of Urea-Tethered Alkenes: Efficient Synthesis of Cyclic Ureas and Isoureas.
Authors of publication	Rao, Wei-Hao; Yin, Xue-Song; Shi, Bing-Feng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3758 - 3761
a	6.8305 ± 0.0002 Å
b	13.7709 ± 0.0006 Å
c	21.5589 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2027.88 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0532
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529857.cif
154515	2015-09-05	cif/ Adding structures of 1529857 via cif-deposit CGI script.	1529857.cif