Crystallography Open Database

Information card for entry 1541920

1541919 << 1541920 >> 1541921

Preview

Coordinates	1541920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 F O3 S
Calculated formula	C25 H31 F O3 S
SMILES	[C@H]1(C[C@H]2C(CCC[C@]2(C)O[C@@H]1c1ccc(cc1)F)(C)C)S(=O)(=O)c1ccc(cc1)C.[C@@H]1(C[C@@H]2C(CCC[C@@]2(C)O[C@H]1c1ccc(cc1)F)(C)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis of Substituted Tetralins and Benzosuberans via BF3·OEt2-Mediated Formal (4 + 2) and (5 + 2) Stereocontrolled Cycloaddition of 4-Alkenols with Veratrol.
Authors of publication	Chang, Meng-Yang; Cheng, Yu-Chieh
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	3
Pages of publication	608 - 611
a	15.2927 ± 0.0005 Å
b	18.9203 ± 0.0005 Å
c	22.9664 ± 0.0007 Å
α	90°
β	90.775 ± 0.001°
γ	90°
Cell volume	6644.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0514
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
177442 (current)	2016-03-04	cif/ Updating files of 1541918, 1541919, 1541920, 1541921, 1541922, 1541923, 1541924, 1541925, 1541926, 1541927, 1541928, 1541929 Original log message: Adding full bibliography for 1541918--1541929.cif.	1541920.cif
173696	2016-01-09	cif/ Adding structures of 1541920 via cif-deposit CGI script.	1541920.cif