Crystallography Open Database

Information card for entry 4026992

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Structure parameters

Formula	C34 H25 N O
Calculated formula	C34 H25 N O
SMILES	c1cc(ccc1c1cc2c3ccc(cc3C(c2c(c1)c1ccccc1)c1ccc(cc1)OC)C)C#N
Title of publication	Bi(III)-Catalyzed Intermolecular Reactions of (Z)-Pent-2-en-4-yl Acetates with Ethynylarenes for the Construction of Multisubstituted Fluorene Skeletons through a Cascade Electrophilic Addition/Cycloisomerization Sequence
Authors of publication	Xiang-Chuan Wang; Ru-Long Yan; Mei-Jin Zhong; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2064 - 2068
a	11.739 ± 0.008 Å
b	15.319 ± 0.01 Å
c	28.17 ± 0.02 Å
α	90°
β	97.721 ± 0.008°
γ	90°
Cell volume	5020 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2166
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026992.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026992.cif
81057	2013-04-13	cif/ Adding structures of 4026992 via cif-deposit CGI script.	4026992.cif