Crystallography Open Database

Information card for entry 7252105

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Coordinates	7252105.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3α-acetyl-12β-phenylselenaethynyl-12α-hydroxyhecogenin
Formula	C37 H50 O5 Se
Calculated formula	C37 H50 O5 Se
Title of publication	A Novel Model System for Investigating Molecular Dynamics: Selenosteroids
Authors of publication	Jastrzebska, Izabella; Malinowska, Marta; Pawlak, Tomasz; Kamińska, Anna; Górecki, Marcin; Dolot, Rafał; Paluch, Piotr
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2026
a	15.9668 ± 0.0001 Å
b	14.1741 ± 0.0001 Å
c	29.796 ± 0.0002 Å
α	90°
β	93.898 ± 0.001°
γ	90°
Cell volume	6727.68 ± 0.08 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0815
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2107
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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