Crystallography Open Database

Information card for entry 4505152

Preview

Coordinates	4505152.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(2-adamantan-1-ylacetyl)benzoic acid 2,6,6- trimethylbicyclo[3.1.1]hept-3-yl ester
Formula	C29 H38 O3
Calculated formula	C29 H38 O3
SMILES	O=C(CC12CC3CC(CC(C3)C2)C1)c1ccc(cc1)C(=O)O[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C
Title of publication	Viability of a Covalent Chiral Auxiliary Method to Induce Asymmetric Induction in Solid-State Photoreactions Explored
Authors of publication	Natarajan, Arunkumar; Mague, Joel T.; Ramamurthy, V.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2348
a	33.5 ± 0.004 Å
b	6.2922 ± 0.0008 Å
c	11.84 ± 0.01 Å
α	90°
β	110.464 ± 0.002°
γ	90°
Cell volume	2338 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179586 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505152.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505152.cif
50181	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505145, 4505146, 4505147, 4505148, 4505149, 4505150, 4505151, 4505152, 4505153 via cif-deposit CGI script.	4505152.cif