Crystallography Open Database

Information card for entry 4123028

Preview

Structure parameters

Formula	C27 H32 O2
Calculated formula	C27 H32 O2
SMILES	O[C@@](c1ccccc1)(C)[C@@](c1ccccc1)(C)[C@](CC)(C)c1ccc(OC)cc1
Title of publication	Construction of Multiple, Contiguous Quaternary Stereocenters in Acyclic Molecules by Lithiation-Borylation.
Authors of publication	Watson, Charlotte G.; Balanta, Angelica; Elford, Tim G.; Essafi, Stéphanie; Harvey, Jeremy N.; Aggarwal, Varinder K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141203101453003
a	9.9486 ± 0.0002 Å
b	13.0728 ± 0.0003 Å
c	16.3326 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2124.15 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0396
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0763
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.	4123028.cif
179032	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 4/12/30.	4123028.cif
128277	2014-12-06	cif/ Adding structures of 4123028 via cif-deposit CGI script.	4123028.cif