Crystallography Open Database

Information card for entry 1501910

1501909 << 1501910 >> 1501911

Preview

Coordinates	1501910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 O2
Calculated formula	C29 H26 O2
SMILES	O=C1C=C2C(CCc3cc(OC)ccc3C(=C2c2ccccc12)c1ccccc1)(C)C
Title of publication	Synthesis of 1,4-naphthoquinone methides via acid-catalyzed cascade cyclizations of benzannulated enediynyl alcohols.
Authors of publication	Wen, Bo; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	1
Pages of publication	168 - 171
a	6.1374 ± 0.0004 Å
b	11.8458 ± 0.0007 Å
c	30.2363 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2198.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1501910.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501910.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501910.cif
35252	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501910 via cif-deposit CGI script.	1501910.cif