Crystallography Open Database

Information card for entry 1505851

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Structure parameters

Formula	C14 H16 O4
Calculated formula	C14 H16 O4
SMILES	O[C@]([C@@H]1C(=O)CCC1)(c1ccccc1)C(=O)OC.O[C@@]([C@H]1C(=O)CCC1)(c1ccccc1)C(=O)OC
Title of publication	Design of highly enantioselective organocatalysts based on molecular recognition.
Authors of publication	Tang, Zhuo; Cun, Lin-Feng; Cui, Xin; Mi, Ai-Qiao; Jiang, Yao-Zhong; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1263 - 1266
a	5.814 ± 0.001 Å
b	13.696 ± 0.002 Å
c	16.114 ± 0.002 Å
α	90°
β	95.25 ± 0.01°
γ	90°
Cell volume	1277.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0814
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	1505851.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.	1505851.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505851.cif
47790	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505851 via cif-deposit CGI script.	1505851.cif