Crystallography Open Database

Information card for entry 1518712

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Structure parameters

Formula	C21 H28 O3
Calculated formula	C21 H28 O3
SMILES	C1[C@@H]([C@H]2C[C@@H](CC=C2C([C@@]1(C(=O)OC)O)(C)C)C)c1ccccc1
Title of publication	Stereoselective synthesis of highly substituted cyclohexanes by a rhodium-carbene initiated domino sequence.
Authors of publication	Parr, Brendan T.; Davies, Huw M. L.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	794 - 797
a	6.0078 ± 0.0002 Å
b	15.1366 ± 0.0005 Å
c	20.0221 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1820.76 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0366
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518712.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518712.cif
132984	2015-03-04	cif/ Updating files of 1518712, 1518713 Original log message: Adding full bibliography for 1518712--1518713.cif.	1518712.cif
131612	2015-02-10	cif/ Adding structures of 1518712 via cif-deposit CGI script.	1518712.cif