Crystallography Open Database

Information card for entry 1552564

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Coordinates	1552564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O5
Calculated formula	C24 H26 N2 O5
SMILES	O=C1N2[C@H](CC[C@@H]1NC(=O)Cc1ccccc1)[C@H](O)C[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	5.3744 ± 0.0004 Å
b	13.834 ± 0.001 Å
c	28.1059 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2089.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0737
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
222074 (current)	2019-11-04	cif/ Adding structures of 1552564 via cif-deposit CGI script.	1552564.cif