Crystallography Open Database

Information card for entry 2006538

2006537 << 2006538 >> 2006539

Preview

Coordinates	2006538.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(11R-trans)-11-ethylthio-1,2,3,10,11,11a-hexahydro‒5H-pyrrolo[2,1-c][1,4] benzodiazepin-5-one
Formula	C14 H18 N2 O S
Calculated formula	C14 H18 N2 O S
SMILES	CCS[C@H]1Nc2ccccc2C(=O)N2[C@H]1CCC2
Title of publication	(11<i>R</i>,11a<i>S</i>-<i>trans</i>)-11-Ethylthio-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepin-5-one
Authors of publication	Kubicki, Maciej; Szkaradzińska, Maria B.; Codding, Penelope W.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1288 - 1290
a	8.985 ± 0.0008 Å
b	8.985 ± 0.0008 Å
c	17.1652 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1385.75 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections	0.1476
Weighted residual factors for significantly intense reflections	0.1443
Goodness-of-fit parameter for all reflections	1.083
Goodness-of-fit parameter for significantly intense reflections	1.115
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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