Crystallography Open Database

Information card for entry 1546752

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Structure parameters

Formula	C23 H21 Br O4
Calculated formula	C23 H21 Br O4
SMILES	Brc1ccc2c(C[C@@](C2=O)(C(=C)C(=O)c2ccccc2)C(=O)OC(C)(C)C)c1
Title of publication	Nitro-enabled catalytic enantioselective formal umpolung alkenylation of β-ketoesters
Authors of publication	Ray Choudhury, Abhijnan; Manna, Madhu Sudan; Mukherjee, Santanu
Journal of publication	Chem. Sci.
Year of publication	2017
a	8.473 ± 0.005 Å
b	10.542 ± 0.005 Å
c	11.891 ± 0.005 Å
α	90 ± 0.005°
β	106.339 ± 0.005°
γ	90 ± 0.005°
Cell volume	1019.2 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546752.cif
199477	2017-08-03	cif/ Adding structures of 1546752 via cif-deposit CGI script.	1546752.cif