Crystallography Open Database

Information card for entry 4032371

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Structure parameters

Formula	C30 H46 O7
Calculated formula	C30 H46 O7
SMILES	[C@H]1(C[C@@H]([C@H]([C@@H](C)O1)O)OC)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@H]2C1)O)C1=CC(=O)OC1)C)C
Title of publication	Chemical Access to d-Sarmentose Units Enables the Total Synthesis of Cardenolide Monoglycoside N-1 from Nerium oleander.
Authors of publication	Mestre, Jordi; Matheu, M. Isabel; Díaz, Yolanda; Castillón, Sergio; Boutureira, Omar
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	7.925 ± 0.0001 Å
b	16.3937 ± 0.0002 Å
c	20.889 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2713.9 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
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	0.0384
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032371.cif
194104	2017-03-09	cif/ Adding structures of 4032371 via cif-deposit CGI script.	4032371.cif