Crystallography Open Database

Information card for entry 1508165

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Structure parameters

Formula	C19 H28 O2
Calculated formula	C19 H28 O2
SMILES	O=C1[C@@H]2C(=O)[C@H]3CC=C(C)[C@@H](CC[C@]2(C)CCC1)C3(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	7.7453 ± 0.0004 Å
b	10.3009 ± 0.0006 Å
c	9.7366 ± 0.0005 Å
α	90°
β	94.175 ± 0.002°
γ	90°
Cell volume	774.76 ± 0.07 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	0.0422
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
201954 (current)	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.	1508165.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.	1508165.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508165.cif
62711	2012-07-09	cif/ Adding structures of 1508165 via cif-deposit CGI script.	1508165.cif