Crystallography Open Database

Information card for entry 1546199

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Coordinates	1546199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 N2 O3
Calculated formula	C25 H24 N2 O3
SMILES	O[C@@H]1CCCN(c2c1cccc2)C(=O)c1ccc(NC(=O)c2c(cccc2)C)cc1
Title of publication	Tolvaptan-Type Vasopressin Receptor Ligands: Important Role of Axial Chirality in the Active Form.
Authors of publication	Tabata, Hidetsugu; Yoneda, Tetsuya; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
Journal volume	60
Journal issue	10
Pages of publication	4503 - 4509
a	12.237 ± 0.0002 Å
b	12.4525 ± 0.0002 Å
c	13.7714 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2098.5 ± 0.07 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.033
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	0.904
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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