Crystallography Open Database

Information card for entry 1553245

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Structure parameters

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	10.6896 ± 0.0009 Å
b	11.5817 ± 0.001 Å
c	12.2608 ± 0.0015 Å
α	118.181 ± 0.001°
β	94.775 ± 0.002°
γ	99.292 ± 0.002°
Cell volume	1298.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553245.cif
234003	2019-11-23	cif/ Adding structures of 1553245 via cif-deposit CGI script.	1553245.cif