Crystallography Open Database

Information card for entry 4119394

4119393 << 4119394 >> 4119395

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Structure parameters

Formula	C19 H29 Br2 N O2
Calculated formula	C19 H29 Br2 N O2
SMILES	BrC1(Br)[C@H]2[C@@H]3C[C@@H](C)C[C@@H]4N(C(=O)OC(C)(C)C)C[C@@H](C[C@H]34)[C@@]12C
Title of publication	Total Syntheses of Lyconadins A-C
Authors of publication	Takuya Nishimura; Aditya K. Unni; Satoshi Yokoshima; Tohru Fukuyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	3243 - 3247
a	7.0399 ± 0.0003 Å
b	10.5694 ± 0.0003 Å
c	27.6019 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2053.79 ± 0.12 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119394.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119394.cif
103545	2014-03-05	cif/ Adding structures of 4119394 via cif-deposit CGI script.	4119394.cif