Crystallography Open Database

Information card for entry 2012887

2012886 << 2012887 >> 2012888

Preview

Coordinates	2012887.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	tert-Butyl (3S,6R,9R)-(5-oxo-3-{N-[1(R)-phenylethyl]carbamoyl}- 1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)carbamate monohydrate
Formula	C22 H33 N3 O5
Calculated formula	C22 H33 N3 O5
SMILES	O.N(C(=O)[C@H]1N2C(=O)[C@H](NC(=O)OC(C)(C)C)CC[C@H]2CC1)[C@H](C)c1ccccc1
Title of publication	<i>tert</i>-Butyl (3<i>S</i>,6<i>R</i>,9<i>R</i>)-(5-oxo-3-{[1(<i>R</i>)-phenylethyl]carbamoyl}-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)carbamate monohydrate at 95K
Authors of publication	Soave, Raffaella; Destro, Riccardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o507 - o509
a	8.52 ± 0.002 Å
b	12.095 ± 0.002 Å
c	22.323 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2300.4 ± 0.8 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 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	0.0489
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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