Crystallography Open Database

Information card for entry 4035319

Preview

Coordinates	4035319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O6
Calculated formula	C22 H22 N2 O6
SMILES	c1c(cc(cc1C(=O)O[C@]12C[C@H](C)C[C@H]1CC[C@@H]2c1ccccc1)N(=O)=O)N(=O)=O.c1c(cc(cc1C(=O)O[C@@]12C[C@@H](C)C[C@@H]1CC[C@H]2c1ccccc1)N(=O)=O)N(=O)=O
Title of publication	Additive Tuned Selective Synthesis of Bicyclo[3.3.0]octan-1-ols and Bicyclo[3.1.0]hexan-1-ols Mediated by AllylSmBr.
Authors of publication	Wang, Xiaoxia; Li, Jianyong; Yuan, Ting; You, Bingxin; Xie, Guanqun; Lv, Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	8984 - 8994
a	19.817 ± 0.003 Å
b	8.0545 ± 0.001 Å
c	13.0062 ± 0.0016 Å
α	90°
β	90.266 ± 0.01°
γ	90°
Cell volume	2076 ± 0.5 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	0.1457
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
226783 (current)	2019-11-11	cif/ Adding structures of 4035319 via cif-deposit CGI script.	4035319.cif