Crystallography Open Database

Information card for entry 2202510

2202509 << 2202510 >> 2202511

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Coordinates	2202510.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pachysamine A
Chemical name	[17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amine
Formula	C24 H44 N2
Calculated formula	C24 H44 N2
SMILES	N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C
Title of publication	20-Dimethylamino-3α-methylamino-5α-pregnane
Authors of publication	M. Iqbal Choudhary; Kirshina Devkota; Shazia Anjum; Azhar Abdul Rahman; Hoong-Kun Fun; Atta-ur-Rahman
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1682 - o1684
a	12.664 ± 0.003 Å
b	6.4003 ± 0.0015 Å
c	13.801 ± 0.003 Å
α	90°
β	97.015 ± 0.005°
γ	90°
Cell volume	1110.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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