Crystallography Open Database

Information card for entry 1553212

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Structure parameters

Formula	C22 H32 N2 O4
Calculated formula	C22 H32 N2 O4
SMILES	n1c2C[C@H]3[C@](O)([C@](NC(=O)OC(C)(C)C)(C[C@@H](C3)C)c2ccc1OC)CC=C
Title of publication	Asymmetric total synthesis of Lycopodium alkaloids α-obscurine, N-desmethyl-α-obscurine, β-obscurine and N-desmethyl-β-obscurine
Authors of publication	Fu, Jian-Guo; Xu, Guang-Qiang; Ding, Rui; Lin, Guo-Qiang; Sun, Bing-Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	1
Pages of publication	62
a	10.016 ± 0.005 Å
b	10.025 ± 0.004 Å
c	21.596 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2168.5 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0399
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553212.cif
233705	2019-11-23	cif/ Adding structures of 1553212, 1553213 via cif-deposit CGI script.	1553212.cif