Crystallography Open Database

Information card for entry 4507775

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Structure parameters

Formula	C22 H18 Br N O4 S
Calculated formula	C22 H18 Br N O4 S
SMILES	Brc1cc2C(=O)[C@](O)(CN(S(=O)(=O)c3ccc(cc3)C)c2cc1)c1ccccc1
Title of publication	N-Heterocyclic Carbene-Catalyzed Enantioselective Intramolecular N-Tethered Aldehyde–Ketone Benzoin Reactions
Authors of publication	Jia, Min-Qiang; You, Shu-Li
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	4
Pages of publication	622
a	8.6638 ± 0.001 Å
b	10.6945 ± 0.0012 Å
c	21.769 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2017 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0633
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507775.cif
179613	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507775.cif
85696	2013-05-07	cif/ Adding structures of 4507775 via cif-deposit CGI script.	4507775.cif