Crystallography Open Database

Information card for entry 4106263

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Structure parameters

Formula	C27 H36 O4
Calculated formula	C27 H36 O4
SMILES	O1[C@]2(C(=CC[C@H]3[C@]2(CC[C@@H]2[C@]3(C)CCC(=O)C[C@@H]2C)C)C)Cc2c(=O)oc(c(C)c12)C
Title of publication	Enantiocontrolled Total Syntheses of Breviones A, B, and C
Authors of publication	Hiromasa Yokoe; Chika Mitsuhashi; Yoko Matsuoka; Tomoyuki Yoshimura; Masahiro Yoshida; Kozo Shishido
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8854 - 8857
a	6.366 ± 0.003 Å
b	13.087 ± 0.006 Å
c	14.032 ± 0.005 Å
α	90°
β	105.29 ± 0.03°
γ	90°
Cell volume	1127.7 ± 0.9 Å³
Cell temperature	123.1 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 significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106263.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106263.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106263.cif
53061	2012-04-17	cif/ Adding structures of 4106263 via cif-deposit CGI script.	4106263.cif