Crystallography Open Database

Information card for entry 1514353

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Structure parameters

Formula	C34 H54 O4
Calculated formula	C34 H54 O4
SMILES	O[C@]1(C(=O)[C@H]([C@@](CCC=C(C)C)(C)[C@H](C[C@H](CC=C(C)C)C1=O)CC=C(C)C)C(=O)C(C)C)CC=C(C)C
Title of publication	New Acylphloroglucinol Derivatives with Diverse Architectures from Hypericum henryi.
Authors of publication	Yang, Xing-Wei; Ding, Yuanqing; Zhang, Jing-Jing; Liu, Xia; Yang, Li-Xin; Li, Xiao-Nian; Ferreira, Daneel; Walker, Larry A.; Xu, Gang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2434 - 2437
a	9.3781 ± 0.0002 Å
b	12.6568 ± 0.0003 Å
c	27.0482 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3210.53 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0798
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2097
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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.	1514353.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.	1514353.cif
112826	2014-05-04	cif/ Updating files of 1514353, 1514354 Original log message: Adding full bibliography for 1514353--1514354.cif.	1514353.cif
109614	2014-04-17	cif/ Adding structures of 1514353 via cif-deposit CGI script.	1514353.cif