Crystallography Open Database

Information card for entry 4134195

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Structure parameters

Formula	C27 H30 N2 O3 S
Calculated formula	C27 H30 N2 O3 S
SMILES	S([C@@H](C(=O)N(C)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
Title of publication	Development of Chiral Ureates as Chiral Strong Brønsted Base Catalysts.
Authors of publication	Kondoh, Azusa; Ishikawa, Sho; Terada, Masahiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	8
Pages of publication	3724 - 3728
a	8.6108 ± 0.0009 Å
b	16.6846 ± 0.0017 Å
c	17.8727 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2567.7 ± 0.5 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	0.0449
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134195.cif
248707	2020-03-04	cif/ Updating files of 4134194, 4134195, 4134196 Original log message: Adding full bibliography for 4134194--4134196.cif.	4134195.cif
248216	2020-02-16	cif/ Adding structures of 4134195 via cif-deposit CGI script.	4134195.cif