Crystallography Open Database

Information card for entry 1504658

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Structure parameters

Formula	C24 H29 Br O2
Calculated formula	C24 H29 Br O2
SMILES	Brc1cc2c(cc1)[C@@]1([C@@H](CC2)[C@]([C@H](CC1)[C@H](c1ccccc1)O)(C)CO)C.Brc1cc2c(cc1)[C@]1([C@H](CC2)[C@@]([C@@H](CC1)[C@@H](c1ccccc1)O)(C)CO)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	16.3771 ± 0.0005 Å
b	10.0395 ± 0.0003 Å
c	12.5498 ± 0.0005 Å
α	90°
β	90.917 ± 0.002°
γ	90°
Cell volume	2063.15 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1504658.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.	1504658.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504658.cif
42263	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504658 via cif-deposit CGI script.	1504658.cif