Crystallography Open Database

Information card for entry 2008193

2008192 << 2008193 >> 2008194

Preview

Coordinates	2008193.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,4-Dimethoxyl-6,7,9,10,11-pentahydro-2-hydroxyl-2-methyl-1H-cyclopenta[jk] pyrrolo[2,1-b][3]benzazepine-1-one
Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	O(C)c1c(OC)cc2c3c1C(O)(C(=O)C3=C1N(CC2)CCC1)C
Title of publication	2-Hydroxy-3,4-dimethoxy-2-methyl-1,2,6,7,10,11-hexahydro-9<i>H</i>-cyclopenta[<i>jk</i>]pyrrolo[2,1-<i>b</i>][3]benzazepin-1-one
Authors of publication	Zhong, Sanbao; Deng, Yijian; Yu, Kaibei; Zhu, Jin; Mi, Aiqiao; Jiang, Yaozhong; Zhang, Guoling
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	IUC9900013
a	8.486 ± 0.001 Å
b	9.571 ± 0.001 Å
c	19.68 ± 0.002 Å
α	90°
β	101.54 ± 0.01°
γ	90°
Cell volume	1566.1 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections	0.142
Weighted residual factors for significantly intense reflections	0.083
Goodness-of-fit parameter for all reflections	0.952
Goodness-of-fit parameter for significantly intense reflections	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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