Crystallography Open Database

Information card for entry 4128352

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Structure parameters

Formula	C15 H19 Br O2
Calculated formula	C15 H19 Br O2
SMILES	Brc1cc(C)c(c(c1)C)/C=C/C(=O)OC(C)(C)C
Title of publication	Modular Dual-Tasked C-H Methylation via the Catellani Strategy.
Authors of publication	Gao, Qianwen; Shang, Yong; Song, Fuzhen; Ye, Jinxiang; Liu, Ze-Shui; Li, Lisha; Cheng, Hong-Gang; Zhou, Qianghui
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15986 - 15993
a	13.615 ± 0.002 Å
b	5.6025 ± 0.0007 Å
c	20.277 ± 0.003 Å
α	90°
β	104.195 ± 0.005°
γ	90°
Cell volume	1499.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128352.cif
221475	2019-11-03	cif/ Adding structures of 4128352 via cif-deposit CGI script.	4128352.cif