Crystallography Open Database

Information card for entry 4032196

Preview

Coordinates	4032196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Br2 O4
Calculated formula	C24 H28 Br2 O4
SMILES	Brc1ccc(C(=O)OC[C@@H](CC(C[C@@H](COC(=O)c2ccc(Br)cc2)C)C)C)cc1
Title of publication	Total Synthesis of Reported Structure of Baulamycin A and Its Congeners.
Authors of publication	Guchhait, Sandip; Chatterjee, Shamba; Ampapathi, Ravi Sankar; Goswami, Rajib Kumar
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	5
Pages of publication	2414 - 2435
a	6.3339 ± 0.0012 Å
b	12.98 ± 0.003 Å
c	15.571 ± 0.003 Å
α	75.326 ± 0.009°
β	86.373 ± 0.006°
γ	76.86 ± 0.006°
Cell volume	1206 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1889
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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