Crystallography Open Database

Information card for entry 7152307

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Structure parameters

Formula	C30 H24 O5
Calculated formula	C30 H24 O5
SMILES	O(C)c1ccc(cc1)c1c2c3ccccc3Cc2c2c3c1cccc3CC2(C(=O)OC)C(=O)OC
Title of publication	Palladium(0)-catalyzed cyclization of 1,6-diyn-3-yl carbonates with a nucleophilic functionality: efficient synthesis of polycyclic benzo[b]fluorene derivatives via allene intermediates.
Authors of publication	Zhu, Shugao; Wu, Luling; Huang, Xian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	18
Pages of publication	3696 - 3704
a	8.3183 ± 0.0002 Å
b	25.3594 ± 0.0006 Å
c	10.8216 ± 0.0002 Å
α	90°
β	90.076 ± 0.002°
γ	90°
Cell volume	2282.78 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0555
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152307.cif
180309	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23.	7152307.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152307.cif
56061	2012-05-08	cif/ Adding structures of 7152307 via cif-deposit CGI script.	7152307.cif