Crystallography Open Database

Information card for entry 7247533

Preview

Coordinates	7247533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O4 S
Calculated formula	C18 H18 O4 S
SMILES	S(=O)(=O)([C@H]1[C@H](c2ccccc2)[C@@H]1C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(c1ccc(cc1)C)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)OC
Title of publication	Diastereoselective organophotocatalytic hydrosulfonylation of cyclopropenes
Authors of publication	Chandu, Palasetty; Biswas, Sourabh; Garai, Sumit; Sureshkumar, Devarajulu
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	22
Pages of publication	9086 - 9091
a	19.6119 ± 0.0002 Å
b	16.7818 ± 0.0002 Å
c	10.1615 ± 0.0001 Å
α	90°
β	92.942 ± 0.001°
γ	90°
Cell volume	3339.98 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0709
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation probe	x-ray
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7247533.cif
288819	2024-01-06	cif/ Updating files of 7247529, 7247530, 7247531, 7247532, 7247533 Original log message: Adding full bibliography for 7247529--7247533.cif.	7247533.cif
287041	2023-10-20	cif/ Adding structures of 7247529, 7247530, 7247531, 7247532, 7247533 via cif-deposit CGI script.	7247533.cif