Crystallography Open Database

Information card for entry 2206876

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Structure parameters

Chemical name	1-[2-(2-hydroxyethoxy)ethyl]-4-(dibenzo[b,f][1,4]thiazepin-11- yl)piperazinium hemifumarate
Formula	C46 H54 N6 O8 S2
Calculated formula	C46 H54 N6 O8 S2
SMILES	c12c(C(=Nc3ccccc3S1)N1CC[NH+](CC1)CCOCCO)cccc2.O=C([O-])/C=C/C(=O)[O-].c12c(C(=Nc3ccccc3S1)N1CC[NH+](CC1)CCOCCO)cccc2
Title of publication	Quetiapine hemifumarate
Authors of publication	K. Ravikumar; B. Sridhar
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3245 - o3248
a	11.9479 ± 0.0008 Å
b	13.2197 ± 0.0009 Å
c	13.9479 ± 0.0009 Å
α	90°
β	92.327 ± 0.001°
γ	90°
Cell volume	2201.2 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0606
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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