Crystallography Open Database

Information card for entry 2229875

Preview

Structure parameters

Chemical name	4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
Formula	C37 H50 O5
Calculated formula	C37 H50 O5
SMILES	O(Cc1ccccc1)c1ccc(OC(=O)c2cc(OC)c(OCCCCCCCCCCCCCCCC)cc2)cc1
Title of publication	4-(Benzyloxy)phenyl 4-hexadecyloxy-3-methoxybenzoate
Authors of publication	Al-Eryani, Waleed Fadl Ali; Srinivasa, H. T.; Jeyaseelan, S.; Sadashivaiah, T.; Devarajegowda, H. C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o840
a	5.4507 ± 0.0002 Å
b	9.7352 ± 0.0004 Å
c	31.3738 ± 0.0014 Å
α	94.155 ± 0.004°
β	94.261 ± 0.004°
γ	95.576 ± 0.004°
Cell volume	1647.02 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229875.html