Crystallography Open Database

Information card for entry 1507367

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Structure parameters

Formula	C27 H32 O4 Si
Calculated formula	C27 H32 O4 Si
SMILES	[Si](O[C@@H]1c2c(C=C3c4c(c(ccc4)/C=C/C(=O)OCC)O[C@@H]13)cccc2)(C)(C)C(C)(C)C.[Si](O[C@H]1c2c(C=C3c4c(c(ccc4)/C=C/C(=O)OCC)O[C@H]13)cccc2)(C)(C)C(C)(C)C
Title of publication	Synthesis of novel tetracycles via an intramolecular Heck reaction with anti-hydride elimination.
Authors of publication	Lautens, Mark; Fang, Yuan-Qing
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	20
Pages of publication	3679 - 3682
a	7.682 ± 0.0005 Å
b	12.99 ± 0.001 Å
c	13.696 ± 0.0009 Å
α	64.279 ± 0.004°
β	81.104 ± 0.004°
γ	89.857 ± 0.005°
Cell volume	1213.27 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 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	0.0987
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507367.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507367.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507367.cif
53861	2012-04-20	cif/ Adding structures of 1507367 via cif-deposit CGI script.	1507367.cif