Crystallography Open Database

Information card for entry 1554728

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Structure parameters

Formula	C15 H18 Br N O4
Calculated formula	C15 H18 Br N O4
SMILES	Brc1c(COC(=O)[C@@H]2[C@@H]([C@@H](CCC2)C(=O)N)O)cccc1
Title of publication	Highly efficient biocatalytic desymmetrization of meso carbocyclic 1,3-dicarboxamides: a versatile route for enantiopure 1,3-disubstituted cyclohexanes and cyclopentanes
Authors of publication	Hu, Hui-Juan; Chen, Peng; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	6
Pages of publication	808
a	6.5631 ± 0.0014 Å
b	12.796 ± 0.003 Å
c	18.385 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1544 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0529
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554728.cif
238079	2019-11-24	cif/ Adding structures of 1554727, 1554728 via cif-deposit CGI script.	1554728.cif