Crystallography Open Database

Information card for entry 1503007

Preview

Coordinates	1503007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O4
Calculated formula	C20 H18 O4
SMILES	O=C(OC)C=C1c2c(cccc2)C=C1c1ccc(OC)c(OC)c1
Title of publication	A tandem catalytic approach to methyleneindenes: mechanistic insights into gem-dibromoolefin reactivity.
Authors of publication	Bryan, Christopher S.; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	2754 - 2757
a	12.6815 ± 0.0007 Å
b	6.7504 ± 0.0004 Å
c	19.5058 ± 0.0006 Å
α	90°
β	96.25 ± 0.003°
γ	90°
Cell volume	1659.87 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
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	0.0869
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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