Crystallography Open Database

Information card for entry 4121619

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Structure parameters

Formula	C22 H32 O4
Calculated formula	C22 H32 O4
SMILES	O=C1C=C([C@]2(O)C([C@H]1C[C@H]1C(=C)[C@H](OC(=O)C)CC[C@@]1(CC2)C)(C)C)C
Title of publication	Two-phase synthesis of (-)-taxuyunnanine d.
Authors of publication	Wilde, Nathan C.; Isomura, Minetaka; Mendoza, Abraham; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4909 - 4912
a	7.5652 ± 0.0013 Å
b	14.8496 ± 0.0019 Å
c	8.9503 ± 0.0015 Å
α	90°
β	100.665 ± 0.006°
γ	90°
Cell volume	988.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4121619.cif
179018	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121619.cif
109101	2014-04-08	cif/ Adding structures of 4121619 via cif-deposit CGI script.	4121619.cif