Crystallography Open Database

Information card for entry 7242354

Preview

Coordinates	7242354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 O3
Calculated formula	C25 H34 O3
SMILES	O([C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C(=O)OC(C)C)c1cc2ccccc2cc1
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	5.3605 ± 0.0004 Å
b	10.0888 ± 0.0008 Å
c	21.47 ± 0.0016 Å
α	90°
β	97.129 ± 0.005°
γ	90°
Cell volume	1152.14 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
268680 (current)	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.	7242354.cif
262783	2021-03-06	cif/ Adding structures of 7242352, 7242353, 7242354, 7242355, 7242356, 7242357, 7242358, 7242359 via cif-deposit CGI script.	7242354.cif