Crystallography Open Database

Information card for entry 7240516

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Structure parameters

Formula	C36 H34 O4 S
Calculated formula	C36 H34 O4 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)[C@H]1CC[C@@H](c2c([C@@H]1c1cc3ccccc3cc1)cc(c(c2)OC)OC)c1ccccc1.c1(ccc(cc1)C)S(=O)(=O)[C@@H]1CC[C@H](c2c([C@H]1c1cc3ccccc3cc1)cc(c(c2)OC)OC)c1ccccc1
Title of publication	In(OTf)3-catalyzed intramolecular hydroarylation of α-phenylallyl β-ketosulfones – synthesis of sulfonyl 1-benzosuberones and 1-tetralones
Authors of publication	Chang, Meng-Yang; Lai, Kai-Xiang; Chang, Yu-Lun
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	31
Pages of publication	18231 - 18244
a	15.699 ± 0.004 Å
b	7.434 ± 0.002 Å
c	24.908 ± 0.008 Å
α	90°
β	98.529 ± 0.016°
γ	90°
Cell volume	2874.8 ± 1.4 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	0.1166
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240516.cif
258102	2020-10-06	cif/ Updating files of 7240513, 7240514, 7240515, 7240516 Original log message: Adding full bibliography for 7240513--7240516.cif.	7240516.cif
252046	2020-05-14	cif/ Adding structures of 7240513, 7240514, 7240515, 7240516 via cif-deposit CGI script.	7240516.cif