Crystallography Open Database

Information card for entry 1504656

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Structure parameters

Formula	C38 H59 Br O3 Si
Calculated formula	C38 H59 Br O3 Si
SMILES	Brc1cc2c(cc1)[C@@]1([C@@H](CC2)[C@]([C@H](CC1)[C@H](c1ccccc1)O[C@@H](C)C[C@H](C)O)(C)CO[Si](C(C)C)(C(C)C)C(C)C)C
Title of publication	Asymmetric total synthesis of antiochic acid.
Authors of publication	Zhao, Yu-Jun; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2143 - 2145
a	7.9587 ± 0.0008 Å
b	11.5873 ± 0.0013 Å
c	40.157 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3703.3 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0875
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1968
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
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.	1504656.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.	1504656.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504656.cif
42261	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504656 via cif-deposit CGI script.	1504656.cif