Crystallography Open Database

Information card for entry 4127682

Preview

Coordinates	4127682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 N O4
Calculated formula	C43 H37 N O4
SMILES	O1[C@]23C(=O)N(Cc4ccccc4)C[C@H]2[C@@H]([C@H]([C@@H]3C=C1C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1)c1c(cccc1)C
Title of publication	Cyclohexyl-Fused, Spirobiindane-Derived, Phosphine-Catalyzed Synthesis of Tricyclic γ-Lactams and Kinetic Resolution of γ-Substituted Allenoates.
Authors of publication	Wu, Mingyue; Han, Zhaobin; Li, Kaizhi; Wu, Ji'en; Ding, Kuiling; Lu, Yixin
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16362 - 16373
a	9.4855 ± 0.0013 Å
b	13.9062 ± 0.0019 Å
c	24.919 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3287 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220881 (current)	2019-11-02	cif/ Adding structures of 4127682 via cif-deposit CGI script.	4127682.cif