Crystallography Open Database

Information card for entry 1544163

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Structure parameters

Formula	C16 H18 O6
Calculated formula	C16 H18 O6
SMILES	O=C1O[C@@]2(O[C@@H](C([C@@H]2C(=O)O)(C)C)C)c2c(cc(O)cc12)C.O=C1O[C@]2(O[C@H](C([C@H]2C(=O)O)(C)C)C)c2c(cc(O)cc12)C
Title of publication	Total Synthesis and Structural Reassignment of (±)-Cereoanhydride.
Authors of publication	Ren, Zhiqiang; Hao, Yu; Hu, Xiangdong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4958 - 4961
a	11.97 ± 0.006 Å
b	16 ± 0.008 Å
c	8.19 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1568.5 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544163.cif
187972	2016-11-06	cif/ Updating files of 1544163 Original log message: Adding full bibliography for 1544163.cif.	1544163.cif
186661	2016-09-21	cif/ Adding structures of 1544163 via cif-deposit CGI script.	1544163.cif