Crystallography Open Database

Information card for entry 1504218

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Structure parameters

Formula	C26 H21 O3
Calculated formula	C26 H21 O3
SMILES	OC(=O)[C@H]1[C@H](c2ccccc2)C(=C\c2ccccc2)\Oc2ccccc12.O1c2c([C@H](C(=O)O)[C@H](/C1=C/c1ccccc1)c1ccccc1)cccc2.c1ccccc1
Title of publication	Stereoselective construction of substituted chromans by palladium-catalyzed cyclization of propargylic carbonates with 2-(2-hydroxyphenyl)acetates.
Authors of publication	Yoshida, Masahiro; Higuchi, Mariko; Shishido, Kozo
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4752 - 4755
a	8.4452 ± 0.0008 Å
b	10.6647 ± 0.0009 Å
c	11.566 ± 0.001 Å
α	82.23 ± 0.002°
β	89.149 ± 0.002°
γ	77.425 ± 0.002°
Cell volume	1007.26 ± 0.15 Å³
Cell temperature	296.1 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.191
Goodness-of-fit parameter for all reflections included in the refinement	0.875
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504218.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504218.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504218.cif
39509	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504218 via cif-deposit CGI script.	1504218.cif