Crystallography Open Database

Information card for entry 2203378

2203377 << 2203378 >> 2203379

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Coordinates	2203378.cif
Structure factors	2203378.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''- indole-2,2''(1H,3''H)-dione monohydrate
Formula	C32 H25 Br N2 O4
Calculated formula	C32 H25 Br N2 O4
SMILES	Brc1ccc(C(=O)[C@@H]2[C@]3(N4[C@H]([C@]52C(=O)Nc2ccccc52)CCC4)c2cccc4cccc(c24)C3=O)cc1.O.Brc1ccc(C(=O)[C@H]2[C@@]3(N4[C@@H]([C@@]52C(=O)Nc2ccccc52)CCC4)c2cccc4cccc(c24)C3=O)cc1.O
Title of publication	2'-(4-Bromobenzoyl)acenaphthene-1-spiro-3'-pyrrolizidine-1'-spiro-3''-indole-2,2''(1<i>H</i>,3''<i>H</i>)-dione monohydrate
Authors of publication	Govind, M. M.; Selvanayagam, S.; Velmurugan, D.; Ravikumar, K.; Suresh Babu, A. R.; Raghunathan, R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	o604 - o606
a	9.4878 ± 0.0008 Å
b	22.4857 ± 0.0018 Å
c	12.6805 ± 0.001 Å
α	90°
β	101.5 ± 0.002°
γ	90°
Cell volume	2650.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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