Crystallography Open Database

Information card for entry 4033246

Preview

Coordinates	4033246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H48 Cl2 F2 O10 S2
Calculated formula	C53 H48 Cl2 F2 O10 S2
Title of publication	Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes.
Authors of publication	Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13324 - 13332
a	24.9437 ± 0.0014 Å
b	8.7955 ± 0.0005 Å
c	11.5489 ± 0.0006 Å
α	90°
β	94.461 ± 0.002°
γ	90°
Cell volume	2526.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
204801 (current)	2018-01-06	cif/ Updating files of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 Original log message: Adding full bibliography for 4033244--4033250.cif.	4033246.cif
203950	2017-12-05	cif/ Adding structures of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 via cif-deposit CGI script.	4033246.cif