Crystallography Open Database

Information card for entry 1517978

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Structure parameters

Formula	C23 H31 N O4 S
Calculated formula	C23 H31 N O4 S
SMILES	S(=O)(=O)(N1CC(=CCC1)C[C@@]12[C@H](CC(=O)C2)C[C@@H](C)C[C@H]1O)c1ccc(C)cc1
Title of publication	Collective total synthesis of tetracyclic diquinane lycopodium alkaloids (+)-paniculatine, (-)-magellanine, (+)-magellaninone and analogues thereof.
Authors of publication	Jiang, Shi-Zhi; Lei, Ting; Wei, Kun; Yang, Yu-Rong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5612 - 5615
a	6.6647 ± 0.0007 Å
b	8.0882 ± 0.0008 Å
c	40.025 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2157.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0403
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517978.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517978.cif
127266	2014-11-12	cif/ Updating files of 1517976, 1517977, 1517978 Original log message: Adding full bibliography for 1517976--1517978.cif.	1517978.cif
125256	2014-10-10	cif/ Adding structures of 1517978 via cif-deposit CGI script.	1517978.cif