Crystallography Open Database

Information card for entry 2203705

2203704 << 2203705 >> 2203706

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Coordinates	2203705.cif
Structure factors	2203705.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4'-(4-Methoxybenzoyl)-1'-methyl-acenaphthene-1-spiro-2'-pyrrolidine- 3'-spiro-3''-1H-indole-2,2''(1H,3''H)-dione hemihydrate
Formula	C31 H25 N2 O4.5
Calculated formula	C31 H25 N2 O4.5
SMILES	N1([C@]2([C@@]3([C@H](C1)C(=O)c1ccc(cc1)OC)C(=O)Nc1ccccc31)C(=O)c1cccc3cccc2c13)C.N1([C@@]2([C@]3([C@@H](C1)C(=O)c1ccc(cc1)OC)C(=O)Nc1ccccc31)C(=O)c1cccc3cccc2c13)C.O
Title of publication	4'-(4-Methoxybenzoyl)-1'-methyl acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-1<i>H</i>-indole-2,2''(1<i>H</i>,3''<i>H</i>)-dione hemihydrate
Authors of publication	M. M. Govind; S. Selvanayagam; D. Velmurugan; K. Ravikumar; A. R. Sureshbabu; R. Raghunathan
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	o1003 - o1005
a	25.647 ± 0.002 Å
b	10.0538 ± 0.0009 Å
c	21.0859 ± 0.0018 Å
α	90°
β	111.933 ± 0.002°
γ	90°
Cell volume	5043.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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