Crystallography Open Database

Information card for entry 1574054

Preview

Coordinates	1574054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 N2 O4 S
Calculated formula	C29 H28 N2 O4 S
SMILES	S(=O)(=O)(N1c2c([C@@H]3[C@]4(c5ccccc5N(C)C4=O)[C@H](O)C=C3[C@@H]1CC)cccc2)c1ccc(C)cc1.S(=O)(=O)(N1c2c([C@H]3[C@@]4(c5ccccc5N(C)C4=O)[C@@H](O)C=C3[C@H]1CC)cccc2)c1ccc(C)cc1
Title of publication	Palladium-catalysed asymmetric cascade transformations of 4-alken-2-ynyl carbonates to construct complex frameworks.
Authors of publication	He, Ze-Liang; Li, Li; Chen, Zhi-Chao; Du, Wei; Chen, Ying-Chun
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	7
Pages of publication	3124 - 3129
a	7.4687 ± 0.0015 Å
b	12.636 ± 0.002 Å
c	14.057 ± 0.003 Å
α	86.841 ± 0.007°
β	76.742 ± 0.007°
γ	75.308 ± 0.007°
Cell volume	1249 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.2626
Weighted residual factors for all reflections included in the refinement	0.2881
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
297954 (current)	2025-03-04	cif/ Adding structures of 1574053, 1574054, 1574055, 1574056, 1574057 via cif-deposit CGI script.	1574054.cif