Crystallography Open Database

Information card for entry 4038043

Preview

Coordinates	4038043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 Br N O7 Si
Calculated formula	C25 H33 Br N O7 Si
SMILES	Brc1ccc(cc1)C(=O)N[C@H]1CC2(O[C@H]1O[Si](CC)(CC)CC)[C@@H]1O[C@@H]1C(O)([C@@H]1O[C@H]21)CC(=O)C.Brc1ccc(cc1)C(=O)N[C@H]1[C@H](OC2(C1)[C@@H]1O[C@@H]1C(O)([C@@H]1O[C@H]21)CC(=O)C)O[Si](CC)(CC)CC
Title of publication	Total Synthesis and Structural Reassignment of Aranorosinol A, Aranorosinol B, and EI-2128-1.
Authors of publication	Yu, Haiyong; Tian, Yingyuan; Zong, Yan; Zhang, Jianyu; Xu, Tao
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.1583 ± 0.0016 Å
b	25.873 ± 0.003 Å
c	20.17 ± 0.002 Å
α	90°
β	105.729 ± 0.013°
γ	90°
Cell volume	5605 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.2187
Residual factor for significantly intense reflections	0.1066
Weighted residual factors for significantly intense reflections	0.3096
Weighted residual factors for all reflections included in the refinement	0.4058
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4038043.cif
249181	2020-03-08	cif/ Adding structures of 4038043 via cif-deposit CGI script.	4038043.cif