Crystallography Open Database

Information card for entry 2240031

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Structure parameters

Common name	Fmoc-beta-3,3-Ac6c-OH
Chemical name	2-(1-{[(9H-fluoren-9-yloxy)carbonyl]amino}cyclohexyl)acetic acid
Formula	C23 H25 N O4
Calculated formula	C23 H25 N O4
SMILES	c12ccccc1c1ccccc1C2COC(=O)NC1(CCCCC1)CC(=O)O
Title of publication	Conformation and crystal structures of 1-aminocyclohexaneacetic acid (β^3,3^Ac~6~c) in N-protected derivatives
Authors of publication	Ahmad Wani, Naiem; Gupta, Vivek K.; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	11
Pages of publication	272 - 277
a	6.0834 ± 0.0004 Å
b	12.7642 ± 0.0009 Å
c	12.8399 ± 0.0009 Å
α	94.018 ± 0.006°
β	92.295 ± 0.006°
γ	100.489 ± 0.006°
Cell volume	976.53 ± 0.12 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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