Crystallography Open Database

Information card for entry 1567776

Preview

Coordinates	1567776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br O2
Calculated formula	C15 H13 Br O2
SMILES	Br[C@@H]1[C@@H]2[C@]34CCC[C@@]24C(=O)O[C@@H]1c1c3cccc1
Title of publication	Asymmetric dearomative cyclopropanation of naphthalenes to construct polycyclic compounds.
Authors of publication	Guan, Fujun; Zhou, Rong; Ren, Xiaoyu; Guo, Zhen; Wang, Chengming; Zhou, Cong-Ying
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	13015 - 13019
a	7.0572 ± 0.0006 Å
b	10.6743 ± 0.0007 Å
c	15.6753 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1180.83 ± 0.16 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.031
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280165 (current)	2023-01-06	cif/ Updating files of 1567775, 1567776 Original log message: Adding full bibliography for 1567775--1567776.cif.	1567776.cif
278553	2022-10-13	cif/ Adding structures of 1567775, 1567776 via cif-deposit CGI script.	1567776.cif