Crystallography Open Database

Information card for entry 4037612

Preview

Structure parameters

Formula	C29 H20 O2
Calculated formula	C29 H20 O2
SMILES	O=C1c2c(ccc(c2)c2ccccc2)[C@H]2C(=O)c3c([C@@H]1C2)ccc(c3)c1ccccc1.O=C1c2c(ccc(c2)c2ccccc2)[C@@H]2C(=O)c3c([C@H]1C2)ccc(c3)c1ccccc1
Title of publication	Synthesis of functionalized chiral carbocyclic cleft molecules complementary to Tröger's base derivatives.
Authors of publication	Kimber, M. C.; Try, A. C.; Painter, L.; Harding, M. M.; Turner, P.
Journal of publication	The Journal of organic chemistry
Year of publication	2000
Journal volume	65
Journal issue	10
Pages of publication	3042 - 3046
a	17.1992 ± 0.001 Å
b	11.0779 ± 0.0006 Å
c	10.6606 ± 0.0006 Å
α	90°
β	97.526 ± 0.001°
γ	90°
Cell volume	2013.7 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.1096
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037612.cif
243451	2019-11-26	cif/ Adding structures of 4037612, 4037613, 4037614, 4037615 via cif-deposit CGI script.	4037612.cif