Crystallography Open Database

Information card for entry 1511960

1511959 << 1511960 >> 1511961

Preview

Coordinates	1511960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 Br N2 O5
Calculated formula	C25 H27 Br N2 O5
SMILES	Brc1cc2[C@H]3N([C@H](C)c4ccc(OC)cc4)C(=O)C[C@H]3C(=O)N(c2cc1)C(=O)OC(C)(C)C
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	9.681 ± 0.0002 Å
b	12.7183 ± 0.0002 Å
c	19.2223 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2366.76 ± 0.08 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	0.0468
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for all reflections	0.0763
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	0.9336
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.	1511960.cif
85843	2013-05-07	cif/ Adding structures of 1511960, 1511961 via cif-deposit CGI script.	1511960.cif