Crystallography Open Database

Information card for entry 1570303

Preview

Coordinates	1570303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H41 F N4 O4
Calculated formula	C31 H41 F N4 O4
SMILES	O(C1c2n(c(=O)c(c(n2)C)CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCC1)C(=O)CCCCCCC
Title of publication	The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs.
Authors of publication	Chen, An; Cai, Peishan; Peng, Yayun; Guo, Minshan; Su, Yuan; Cai, Ting
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	Pt 1
Pages of publication	23 - 33
a	26.953 ± 0.011 Å
b	10.08 ± 0.004 Å
c	10.753 ± 0.004 Å
α	90°
β	92.658 ± 0.012°
γ	90°
Cell volume	2918 ± 2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.1921
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1570303.html