Crystallography Open Database

Information card for entry 7133657

Preview

Coordinates	7133657.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3-bis(bromomethyl)-1,5,7-trioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
Formula	C1.87 H2.13 Br0.27 O0.53
Calculated formula	C1.86667 H2.13333 Br0.266667 O0.533333
Title of publication	Synthesis of Dispiro-Orthoester via an Acetal Oxo-Carbenium Ion
Authors of publication	Kumar, Manoj; Singh, Shubham; Subramanian, Parthasarathi
Journal of publication	Chemical Communications
Year of publication	2024
a	11.166 ± 0.0003 Å
b	10.3032 ± 0.0003 Å
c	13.023 ± 0.0003 Å
α	90°
β	96.244 ± 0.001°
γ	90°
Cell volume	1489.35 ± 0.07 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0434
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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