Crystallography Open Database

Information card for entry 1553620

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Structure parameters

Formula	C23 H26 O
Calculated formula	C23 H26 O
SMILES	O1c2c3ccccc3cc(c2CC1)[C@@H]1[C@H]2C[C@@H]3C([C@H]([C@@]12C)C3)(C)C.O1c2c3ccccc3cc(c2CC1)[C@H]1[C@@H]2C[C@H]3C([C@@H]([C@]12C)C3)(C)C
Title of publication	An efficient approach to generate aryl carbenes: gold-catalyzed sequential activation of 1,6-diynes
Authors of publication	Cao, Tongxiang; Chen, Kai; Zhu, Shifa
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	3
Pages of publication	450
a	12.3103 ± 0.0016 Å
b	20.299 ± 0.003 Å
c	6.9248 ± 0.0009 Å
α	90°
β	95.884 ± 0.003°
γ	90°
Cell volume	1721.3 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
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	0.0754
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553620.cif
235215	2019-11-23	cif/ Adding structures of 1553619, 1553620 via cif-deposit CGI script.	1553620.cif