Crystallography Open Database

Information card for entry 1545886

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Structure parameters

Formula	C19 H19 Br O3
Calculated formula	C19 H19 Br O3
SMILES	[C@]123CC[C@H](C[C@]1(CCC2=O)C=CC3)OC(=O)c1ccc(cc1)Br
Title of publication	Asymmetric Synthesis of Carbocyclic Propellanes.
Authors of publication	Schneider, Lisa M.; Schmiedel, Volker M.; Pecchioli, Tommaso; Lentz, Dieter; Merten, Christian; Christmann, Mathias
Journal of publication	Organic letters
Year of publication	2017
a	7.3483 ± 0.0004 Å
b	12.121 ± 0.0007 Å
c	18.3918 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1638.13 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0313
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545886.cif
195825	2017-04-28	cif/ Adding structures of 1545886 via cif-deposit CGI script.	1545886.cif