Crystallography Open Database

Information card for entry 7159066

Preview

Coordinates	7159066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 O5 S2
Calculated formula	C40 H36 O5 S2
SMILES	S(=O)(=O)(c1ccc(C)cc1)[C@]12c3ccccc3[C@H]3[C@@H]([C@H]3[C@@H]2[C@@H]1c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1.S(=O)(=O)(c1ccc(C)cc1)[C@@]12c3ccccc3[C@@H]3[C@H]([C@@H]3[C@H]2[C@H]1c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1
Title of publication	Sequential condensation and double desulfonylative cyclopropanation of 1,2-bis(sulfonylmethyl)arenes with 3-arylacroleins: access to biscyclopropane-fused tetralins.
Authors of publication	Hsueh, Nai-Chen; Wang, Yu-Han; Chang, Meng-Yang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	6
Pages of publication	1206 - 1221
a	10.1215 ± 0.0003 Å
b	12.73 ± 0.0003 Å
c	13.7066 ± 0.0004 Å
α	76 ± 0.002°
β	76.377 ± 0.003°
γ	83.538 ± 0.002°
Cell volume	1662.49 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
281579 (current)	2023-03-04	cif/ Updating files of 7159064, 7159065, 7159066, 7159067 Original log message: Adding full bibliography for 7159064--7159067.cif.	7159066.cif
280119	2023-01-05	cif/ Adding structures of 7159064, 7159065, 7159066, 7159067 via cif-deposit CGI script.	7159066.cif