Crystallography Open Database

Information card for entry 7131137

Preview

Coordinates	7131137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 N O7 S
Calculated formula	C18 H23 N O7 S
SMILES	S(=O)(=O)(N1CCC2(O[C@H]([C@H]2C(=O)OC)C(=O)OC)CC1)c1ccc(cc1)C.S(=O)(=O)(N1CCC2(O[C@@H]([C@@H]2C(=O)OC)C(=O)OC)CC1)c1ccc(cc1)C
Title of publication	Synthesis of functionalized spirocyclic oxetanes through Paternò-Büchi reactions of cyclic ketones and maleic acid derivatives.
Authors of publication	Michalska, Weronika Z.; Halcovitch, Nathan R.; Coote, Susannah C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	6
Pages of publication	784 - 787
a	19.2318 ± 0.0002 Å
b	8.2286 ± 0.0001 Å
c	24.0575 ± 0.0002 Å
α	90°
β	94.689 ± 0.001°
γ	90°
Cell volume	3794.38 ± 0.07 Å³
Cell temperature	100 ± 0.16 K
Ambient diffraction temperature	100 ± 0.16 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
283042 (current)	2023-05-05	cif/ Updating files of 7131137 Original log message: Adding full bibliography for 7131137.cif.	7131137.cif
279952	2022-12-21	cif/ Adding structures of 7131137 via cif-deposit CGI script.	7131137.cif