Crystallography Open Database

Information card for entry 7129606

Preview

Coordinates	7129606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O5 S
Calculated formula	C28 H28 N2 O5 S
SMILES	S(=O)(=O)(N1C[C@]23C(=CC1)c1c(occ1)[C@@H]3N(C(=O)OC(C)(C)C)c1c2cccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]23C(=CC1)c1c(occ1)[C@H]3N(C(=O)OC(C)(C)C)c1c2cccc1)c1ccc(cc1)C
Title of publication	Synthesis of Chiral Polycyclic N-Heterocycles via Gold(I)-Catalyzed 1,6-Enyne Cyclization/Intramolecular Nucleophilic Addition
Authors of publication	Han, Xu; Gaignard-Gaillard, Quentin; Retailleau, Pascal; Gandon, Vincent; Voituriez, Arnaud
Journal of publication	Chemical Communications
Year of publication	2022
a	9.4255 ± 0.0005 Å
b	34.4504 ± 0.0018 Å
c	8.2876 ± 0.0005 Å
α	90°
β	102.801 ± 0.006°
γ	90°
Cell volume	2624.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0842
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
272224 (current)	2022-01-26	cif/ Adding structures of 7129606, 7129607 via cif-deposit CGI script.	7129606.cif