Crystallography Open Database

Information card for entry 4033336

Preview

Coordinates	4033336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N2 O
Calculated formula	C20 H24 N2 O
SMILES	O1[C@@]2(N3[C@@H](CC[C@@H]2[C@@H](C1)C=C)c1[nH]c2c(cccc2)c1CC3)C.c12ccccc1[nH]c1[C@@H]3N([C@@]4(OC[C@@H]([C@@H]4CC3)C=C)C)CCc21
Title of publication	Dissecting the Gold(I)-Catalyzed Carboaminations of N-Allyl Tetrahydro-β-carbolines to Allenes.
Authors of publication	Gobé, Valérian; Dousset, Maxime; Retailleau, Pascal; Gandon, Vincent; Guinchard, Xavier
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	898 - 912
a	11.863 ± 0.0008 Å
b	13.9407 ± 0.001 Å
c	20.039 ± 0.0014 Å
α	90°
β	93.379 ± 0.004°
γ	90°
Cell volume	3308.3 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.0809
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227566 (current)	2019-11-12	cif/ Updating files of 4033334, 4033335, 4033336 Original log message: Adding full bibliography for 4033334--4033336.cif.	4033336.cif
205006	2018-01-10	cif/ Adding structures of 4033334, 4033335, 4033336 via cif-deposit CGI script.	4033336.cif