Crystallography Open Database

Information card for entry 1505490

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Structure parameters

Formula	C16 H17 Cl O4
Calculated formula	C16 H17 Cl O4
SMILES	Clc1cc(OCOC)ccc1OCc1ccc(OC)cc1
Title of publication	Chemoenzymatic approaches to the montanine alkaloids: a total synthesis of (+)-brunsvigine.
Authors of publication	Banwell, Martin G.; Kokas, Okanya J.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	18
Pages of publication	3503 - 3506
a	9.1808 ± 0.0003 Å
b	9.4965 ± 0.0002 Å
c	9.8483 ± 0.0003 Å
α	75.5622 ± 0.0017°
β	70.7497 ± 0.0013°
γ	74.6515 ± 0.0017°
Cell volume	769.22 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0434
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for all reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0359
Weighted residual factors for all reflections included in the refinement	0.0359
Goodness-of-fit parameter for all reflections included in the refinement	1.1172
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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