Crystallography Open Database

Information card for entry 4025944

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Structure parameters

Formula	C19 H15 Br O4
Calculated formula	C19 H15 Br O4
SMILES	Brc1ccc(cc1)C(=O)[C@H]1[C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC
Title of publication	Asymmetric Cyclopropanation of β,γ-Unsaturated α-Ketoesters with Stabilized Sulfur Ylides Catalyzed by C2-Symmetric Ureas
Authors of publication	Ying Cheng; Jing An; Liang-Qiu Lu; Lan Luo; Zheng-Yi Wang; Jia-Rong Chen; Wen-Jing Xiao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	281 - 284
a	5.6153 ± 0.0008 Å
b	16.599 ± 0.002 Å
c	18.194 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1695.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0707
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025944.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025944.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025944.cif
37353	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025944 via cif-deposit CGI script.	4025944.cif