Crystallography Open Database

Information card for entry 2003348

2003347 << 2003348 >> 2003349

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Coordinates	2003348.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H28 N2 O2
Calculated formula	C21 H28 N2 O2
SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCc1c2non1
Title of publication	Two Steroidal Epimers, (5β,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5β-Epimer) and (5α,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5α-Epimer)
Authors of publication	Lisgarten, D. R.; Palmer, R. A.; Maes, D.; Lisgarten, J.; Wyns, L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	4
Pages of publication	666 - 670
a	11.949 ± 0.001 Å
b	13.284 ± 0.001 Å
c	11.504 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1826 ± 0.3 Å³
Cell temperature	296 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 significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.05
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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