Crystallography Open Database

Information card for entry 7242358

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Structure parameters

Formula	C23 H30 O3
Calculated formula	C23 H30 O3
SMILES	C(=O)([C@@H](O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1ccc2ccccc2c1)OC
Title of publication	Epimers with distinct mechanical behaviours
Authors of publication	Khandavilli, Udaya B. Rao; Buckley, Aoife M.; Maguire, Anita R.; Kiran, Mangalampalli S. R. N.; Ramamurty, Upadrasta; Lawrence, Simon E.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5848 - 5855
a	6.4082 ± 0.0005 Å
b	15.89 ± 0.0013 Å
c	20.4115 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2078.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0419
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242358.cif
268680	2021-09-06	cif/ Updating files of 7242352, 7242353, 7242354, 7242355, 7242356, 7242357, 7242358, 7242359 Original log message: Adding full bibliography for 7242352--7242359.cif.	7242358.cif
262783	2021-03-06	cif/ Adding structures of 7242352, 7242353, 7242354, 7242355, 7242356, 7242357, 7242358, 7242359 via cif-deposit CGI script.	7242358.cif