Crystallography Open Database

Information card for entry 7118245

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Structure parameters

Formula	C20 H21 Br O5
Calculated formula	C20 H21 Br O5
SMILES	Brc1c(OC)cc(OC)c2[C@@](c3ccccc3)([C@](O)(Cc12)C)C(=O)OC.Brc1c(OC)cc(OC)c2[C@](c3ccccc3)([C@@](O)(Cc12)C)C(=O)OC
Title of publication	Gold-catalyzed construction of two adjacent quaternary stereocenters via sequential C-H functionalization and aldol annulation.
Authors of publication	Yu, Zhunzhun; Qiu, Haile; Liu, Lu; Zhang, Junliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	11
Pages of publication	2257 - 2260
a	12.3928 ± 0.0005 Å
b	8.3243 ± 0.0004 Å
c	18.5364 ± 0.0008 Å
α	90°
β	95.888 ± 0.001°
γ	90°
Cell volume	1902.15 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118245.cif
175881	2016-02-04	cif/ Updating files of 7118245, 7118246 Original log message: Adding full bibliography for 7118245--7118246.cif.	7118245.cif
173474	2016-01-05	cif/ Adding structures of 7118245, 7118246 via cif-deposit CGI script.	7118245.cif