Crystallography Open Database

Information card for entry 4037503

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Structure parameters

Chemical name	(2R,12S)-2-Butyl-14,14-bis(methoxycarbonyl)-9,9-dimethyl-12- phenylsulfonyltricyclo[9.4.0.03,8]tetradeca-1(15),3,5,7,10-tetraene
Formula	C31 H36 O6 S
Calculated formula	C31 H36 O6 S
SMILES	S(=O)(=O)([C@@H]1C2=CC(c3ccccc3[C@H](C2=CC(C(=O)OC)(C1)C(=O)OC)CCCC)(C)C)c1ccccc1.S(=O)(=O)([C@H]1C2=CC(c3ccccc3[C@@H](C2=CC(C(=O)OC)(C1)C(=O)OC)CCCC)(C)C)c1ccccc1
Title of publication	Mechanistic Investigation of Rh<sup>I</sup>-Catalyzed Cycloisomerization of Benzylallene-Internal Alkynes via C-H Activation.
Authors of publication	Kawaguchi, Yasuaki; Yasuda, Shigeo; Mukai, Chisato
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	14
Pages of publication	7666 - 7674
a	11.711 ± 0.003 Å
b	9.334 ± 0.002 Å
c	25.458 ± 0.006 Å
α	90°
β	99.53 ± 0.006°
γ	90°
Cell volume	2744.4 ± 1.1 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 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 significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.3107
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037503.cif
236258	2019-11-24	cif/ Adding structures of 4037503 via cif-deposit CGI script.	4037503.cif