Crystallography Open Database

Information card for entry 2203575

2203574 << 2203575 >> 2203576

Preview

Structure parameters

Chemical name	17a-Allyl-3β-pyrrolidino-17a-aza-D-homoandrost-5-ene monohydrate
Formula	C26 H44 N2 O
Calculated formula	C26 H44 N2 O
SMILES	N1([C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@]34C)[C@@H]2CCC1)C)CC=C.O
Title of publication	17<i>a</i>-Allyl-3β-pyrrolidino-17<i>a</i>-aza-<small>D</small>-homoandrost-5-ene monohydrate
Authors of publication	Vasuki, G.; Parthasarathi, V.; Thamotharan, S.; Ramamurthi, K.; Piplani, P.; Jindal, D.P.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	o745 - o746
a	6.999 ± 0.005 Å
b	11.569 ± 0.005 Å
c	29.441 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2384 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0985
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.