Crystallography Open Database

Information card for entry 7116792

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Coordinates	7116792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	O=C1c2[nH]c3c(cc(cc3)C)c2CCC1
Title of publication	Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation
Authors of publication	Robert M. Edkins; Elliott Hayden; Jonathan W. Steed; Katharina Fucke
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5314
a	14.6822 ± 0.0018 Å
b	6.6231 ± 0.0008 Å
c	20.97 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2039.2 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2986
Residual factor for significantly intense reflections	0.1958
Weighted residual factors for significantly intense reflections	0.4158
Weighted residual factors for all reflections included in the refinement	0.4813
Goodness-of-fit parameter for all reflections included in the refinement	1.3261
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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