Crystallography Open Database

Information card for entry 1506869

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Structure parameters

Formula	C25 H26 O5
Calculated formula	C25 H26 O5
SMILES	O1[C@H]([C@@H](C(=O)c2c(O)c(c3OC(=O)C[C@H](c3c12)c1ccccc1)CC=C(C)C)C)C
Title of publication	Two pyranocoumarins from the seeds of Calophyllum polyanthum.
Authors of publication	Ma, Chun-Hui; Chen, Bin; Qi, Hua-Yi; Li, Bo-Gang; Zhang, Guo-Lin
Journal of publication	Journal of natural products
Year of publication	2004
Journal volume	67
Journal issue	9
Pages of publication	1598 - 1600
a	10.044 ± 0.002 Å
b	10.216 ± 0.002 Å
c	21.784 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2235.2 ± 0.7 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.1146
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506869.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.	1506869.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506869.cif
51507	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506869 via cif-deposit CGI script.	1506869.cif