Crystallography Open Database

Information card for entry 1553244

Preview

Coordinates	1553244.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12156a
Formula	C37 H28 O
Calculated formula	C37 H28 O
SMILES	O=C1[C@]2(C(=C([C@@]1([C@H](C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1[C@@]2(C(=C([C@]1([C@@H](C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Illustrating the Utility of X-ray Crystallography for Structure Elucidation through a Tandem Aldol Condensation/Diels‒Alder Reaction Sequence
Authors of publication	Hoang, Giang T.; Kubo, Tomohiro; Young, Victor G.; Kautzky, Jacob A.; Wissinger, Jane E.
Journal of publication	Journal of Chemical Education
Year of publication	2015
Journal volume	92
Journal issue	8
Pages of publication	1381
a	11.6881 ± 0.0013 Å
b	17.6933 ± 0.0019 Å
c	12.7663 ± 0.0014 Å
α	90°
β	97.516 ± 0.001°
γ	90°
Cell volume	2617.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0584
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
234002 (current)	2019-11-23	cif/ Adding structures of 1553244 via cif-deposit CGI script.	1553244.cif