Crystallography Open Database

Information card for entry 4126039

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Structure parameters

Formula	C16 H25 N O2
Calculated formula	C16 H25 N O2
SMILES	O=C1[C@H]2[C@]34N(CCC[C@@]4(O)[C@@H](C1)C[C@@H](C3)C)CCC2.O=C1[C@@H]2[C@@]34N(CCC[C@]4(O)[C@H](C1)C[C@H](C3)C)CCC2
Title of publication	Total Synthesis of (±)-Lycojaponicumin D and Lycodoline-Type Lycopodium Alkaloids.
Authors of publication	Zhao, Xian-He; Zhang, Qing; Du, Ji-Yuan; Lu, Xin-Yun; Cao, Ye-Xing; Deng, Yu-Hua; Fan, Chun-An
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	20
Pages of publication	7095 - 7103
a	10.853 ± 0.0009 Å
b	7.9767 ± 0.0005 Å
c	16.4717 ± 0.0016 Å
α	90°
β	107.414 ± 0.01°
γ	90°
Cell volume	1360.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1407
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1979
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126039.cif
197432	2017-06-05	cif/ Updating files of 4126037, 4126038, 4126039 Original log message: Adding full bibliography for 4126037--4126039.cif.	4126039.cif
196657	2017-05-13	cif/ Adding structures of 4126039 via cif-deposit CGI script.	4126039.cif