Crystallography Open Database

Information card for entry 1508164

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Structure parameters

Formula	C20 H30 O
Calculated formula	C20 H30 O
SMILES	O=C1[C@H]2C(C(=C(C)CC2)CC[C@]2([C@H]1C(=CCC2)C)C)(C)C
Title of publication	Scalable enantioselective total synthesis of taxanes.
Authors of publication	Mendoza, Abraham; Ishihara, Yoshihiro; Baran, Phil S.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	1
Pages of publication	21 - 25
a	9.8261 ± 0.0002 Å
b	11.6102 ± 0.0002 Å
c	14.6754 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1674.21 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0438
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508164.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508164.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.	1508164.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508164.cif
62710	2012-07-09	cif/ Adding structures of 1508164 via cif-deposit CGI script.	1508164.cif