Crystallography Open Database

Information card for entry 4038240

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Structure parameters

Formula	C23 H20 Cl F2 N O4 S
Calculated formula	C23 H20 Cl F2 N O4 S
SMILES	S(=O)(=O)(C(F)(F)[C@@H](Nc1ccc(OC)cc1)[C@H](Cl)C(=O)c1ccccc1)c1ccccc1
Title of publication	Asymmetric synthesis of CF<sub>2</sub>-functionalized aziridines by combined strong Brønsted acid catalysis.
Authors of publication	Tan, Xing-Fa; Zhang, Fa-Guang; Ma, Jun-An
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2020
Journal volume	16
Pages of publication	638 - 644
a	5.5826 ± 0.0008 Å
b	16.132 ± 0.002 Å
c	11.8958 ± 0.0013 Å
α	90°
β	90.12 ± 0.05°
γ	90°
Cell volume	1071.3 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4038240.cif
251800	2020-05-06	cif/ Updating files of 4038239, 4038240 Original log message: Adding full bibliography for 4038239--4038240.cif.	4038240.cif
250498	2020-04-08	cif/ Adding structures of 4038240 via cif-deposit CGI script.	4038240.cif