Crystallography Open Database

Information card for entry 1511961

1511960 << 1511961 >> 1511962

Preview

Coordinates	1511961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Br N2 O4
Calculated formula	C23 H25 Br N2 O4
SMILES	Brc1ccc2N[C@H]([C@H]3[C@@H](c2c1)N(C(=O)C3)[C@H](C)c1ccc(OC)cc1)CC(=O)OC
Title of publication	Asymmetric synthesis of (-)-martinellic Acid.
Authors of publication	Davies, Stephen G.; Fletcher, Ai M.; Lee, James A.; Lorkin, Thomas J. A.; Roberts, Paul M.; Thomson, James E.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2050 - 2053
a	6.8274 ± 0.0001 Å
b	11.2253 ± 0.0002 Å
c	27.9028 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2138.46 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.0822
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	0.9119
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1511961.cif
85843	2013-05-07	cif/ Adding structures of 1511960, 1511961 via cif-deposit CGI script.	1511961.cif