Crystallography Open Database

Information card for entry 2214241

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Structure parameters

Chemical name	(+)-(1R,2S,3R)-2-[(Benzyloxycarbonyl)methyl]-3-phenylcyclopropanecarboxylic acid
Formula	C19 H18 O4
Calculated formula	C19 H18 O4
SMILES	O=C(OCc1ccccc1)C[C@@H]1[C@H]([C@@H]1c1ccccc1)C(=O)O.O=C(OCc1ccccc1)C[C@H]1[C@@H]([C@H]1c1ccccc1)C(=O)O
Title of publication	(+)-(1<i>R</i>,2<i>S</i>,3<i>R</i>)-2-[(Benzyloxycarbonyl)methyl]-3-phenylcyclopropanecarboxylic acid
Authors of publication	Avery, Thomas D.; Greatrex, Ben W.; Taylor, Dennis K.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3344 - o3344
a	5.555 ± 0.0005 Å
b	8.9606 ± 0.0008 Å
c	16.6586 ± 0.0016 Å
α	101.698 ± 0.002°
β	98.907 ± 0.002°
γ	92.186 ± 0.002°
Cell volume	800.11 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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