Crystallography Open Database

Information card for entry 4035228

Preview

Coordinates	4035228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 O6
Calculated formula	C25 H30 O6
SMILES	O1c2c(cc(cc2OC[C@H]1C(O)(C)C)C)[C@H]1c2c(ccc(O)c2C=O)C[C@@H]1C(O)(C)C
Title of publication	Diaporindenes A-D: Four Unusual 2,3-Dihydro-1 H-indene Analogues with Anti-inflammatory Activities from the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3.
Authors of publication	Cui, Hui; Liu, Yena; Li, Jing; Huang, Xishan; Yan, Tao; Cao, Wenhao; Liu, Hongju; Long, Yuhua; She, Zhigang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	11804 - 11813
a	22.3394 ± 0.0005 Å
b	8.2464 ± 0.0002 Å
c	13.8104 ± 0.0003 Å
α	90°
β	98.821 ± 0.002°
γ	90°
Cell volume	2514.06 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 3 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.0499
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
226703 (current)	2019-11-11	cif/ Adding structures of 4035228 via cif-deposit CGI script.	4035228.cif