Crystallography Open Database

Information card for entry 1546238

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Structure parameters

Formula	C17 H19 N O5
Calculated formula	C17 H19 N O5
SMILES	O=C1N2[C@]3([C@@H](c4c(C1)cc1OCOc1c4)[C@@H](O)[C@@H](O)C3)CCC2.O=C1N2[C@@]3([C@H](c4c(C1)cc1OCOc1c4)[C@H](O)[C@H](O)C3)CCC2
Title of publication	Au-Catalyzed [2 + 3] Annulation of Enamides with Propargyl Esters: Total Synthesis of Cephalotaxine and Cephalezomine H.
Authors of publication	Ma, Xiao-Yan; An, Xian-Tao; Zhao, Xian-He; Du, Ji-Yuan; Deng, Yu-Hua; Zhang, Xiang-Zhi; Fan, Chun-An
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2965 - 2968
a	8.1791 ± 0.0006 Å
b	8.4632 ± 0.0004 Å
c	11.3125 ± 0.0009 Å
α	70.672 ± 0.006°
β	84.194 ± 0.007°
γ	80.842 ± 0.005°
Cell volume	728.52 ± 0.09 Å³
Cell temperature	292.5 ± 0.2 K
Ambient diffraction temperature	292.5 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546238.cif
197383	2017-06-05	cif/ Adding structures of 1546238 via cif-deposit CGI script.	1546238.cif