Crystallography Open Database

Information card for entry 4505147

Preview

Coordinates	4505147.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-N-(1-hydroxymethyl-2-phenylethyl)-4-(1,2,3,4-tetra hydro-1,4-methanonaphthalene-9-carbonyl)benzamide
Formula	C28 H27 N O3
Calculated formula	C28 H27 N O3
SMILES	O=C(C1[C@@H]2c3c(cccc3)[C@H]1CC2)c1ccc(cc1)C(=O)N[C@H](CO)Cc1ccccc1
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	46.067 ± 0.008 Å
b	7.01 ± 0.001 Å
c	14.141 ± 0.002 Å
α	90°
β	107.076 ± 0.003°
γ	90°
Cell volume	4365.2 ± 1.2 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	0.154
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	4505147.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505147.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.	4505147.cif