Crystallography Open Database

Information card for entry 4505153

Preview

Coordinates	4505153.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(2-adamantan-1-ylacetyl)benzoic acid 2-bromo-1-methylethyl ester
Formula	C23 H29 Br O3
Calculated formula	C23 H27 Br0.99 O3
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	11.007 ± 0.003 Å
b	6.528 ± 0.002 Å
c	27.722 ± 0.007 Å
α	90°
β	90.435 ± 0.004°
γ	90°
Cell volume	1991.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1775
Residual factor for significantly intense reflections	0.1383
Weighted residual factors for significantly intense reflections	0.2894
Weighted residual factors for all reflections included in the refinement	0.3081
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4505153.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505153.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.	4505153.cif