Crystallography Open Database

Information card for entry 4036588

Preview

Coordinates	4036588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 N O4
Calculated formula	C18 H29 N O4
SMILES	O=C(OC(C)(C)C)N1[C@@H]2[C@](CC[C@@H]2[C@@H](C1)C)(CC(=O)OC)C=C
Title of publication	Synthesis of a Model Tetracyclic Core Structure of Calyciphylline B-Type Alkaloids.
Authors of publication	Chattopadhyay, Amit Kumar; Menz, Helge; Ly, Vu Linh; Dorich, Stéphane; Hanessian, Stephen
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	5
Pages of publication	2182 - 2188
a	6.5732 ± 0.0001 Å
b	10.1967 ± 0.0002 Å
c	27.5648 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1847.53 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0348
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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