Crystallography Open Database

Information card for entry 1554961

Preview

Coordinates	1554961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 N O3 S
Calculated formula	C30 H29 N O3 S
SMILES	S(=O)(=O)(N1CC(O)(C(=C(C1)C)/C(=C/C#Cc1ccccc1)C)c1ccccc1)c1ccc(cc1)C
Title of publication	Rh(i)-Catalyzed stereoselective intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes for the construction of fused 6,5-bicyclic skeletons with a quaternary all-carbon stereocenter
Authors of publication	Rui, Kang-Hua; Yang, Song; Wei, Yin; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2506
a	9.8296 ± 0.0013 Å
b	13.4413 ± 0.0017 Å
c	22.608 ± 0.003 Å
α	90°
β	94.433 ± 0.003°
γ	90°
Cell volume	2978.1 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
238241 (current)	2019-11-24	cif/ Adding structures of 1554961, 1554962, 1554963, 1554964, 1554965, 1554966, 1554967 via cif-deposit CGI script.	1554961.cif