Crystallography Open Database

Information card for entry 1552565

Preview

Coordinates	1552565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O4
Calculated formula	C24 H26 N2 O4
SMILES	O=C1N2[C@@H](CC[C@@H]1NC(=O)Cc1ccccc1)CC[C@H]2C(=O)OCc1ccccc1
Title of publication	Paired Utility of Aza-Amino Acyl Proline and Indolizidinone Amino Acid Residues for Peptide Mimicry: Conception of Prostaglandin F2α Receptor Allosteric Modulators That Delay Preterm Birth.
Authors of publication	Mir, Fatemeh M.; Atmuri, N. D. Prasad; Bourguet, Carine B.; Fores, Jennifer Rodon; Hou, Xin; Chemtob, Sylvain; Lubell, William D.
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
Journal volume	62
Journal issue	9
Pages of publication	4500 - 4525
a	11.4081 ± 0.0012 Å
b	16.2769 ± 0.0016 Å
c	12.6451 ± 0.0018 Å
α	90°
β	116.589 ± 0.004°
γ	90°
Cell volume	2099.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.157
Residual factor for significantly intense reflections	0.1453
Weighted residual factors for significantly intense reflections	0.3377
Weighted residual factors for all reflections included in the refinement	0.3547
Goodness-of-fit parameter for all reflections included in the refinement	1.571
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222075 (current)	2019-11-04	cif/ Adding structures of 1552565 via cif-deposit CGI script.	1552565.cif