Crystallography Open Database

Information card for entry 2237563

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Structure parameters

Chemical name	{2,7-Dimethoxy-8-[4-(propan-2-yloxy)benzoyl]naphthalen-1-yl}[4-(propan-2-yloxy)phenyl]methanone
Formula	C32 H32 O6
Calculated formula	C32 H32 O6
SMILES	COc1ccc2c(c1C(=O)c1ccc(cc1)OC(C)C)c(c(cc2)OC)C(=O)c1ccc(cc1)OC(C)C
Title of publication	{2,7-Dimethoxy-8-[4-(propan-2-yloxy)benzoyl]naphthalen-1-yl}[4-(propan-2-yloxy)phenyl]methanone
Authors of publication	Sasagawa, Kosuke; Takeuchi, Ryo; Kusakabe, Taro; Yonezawa, Noriyuki; Okamoto, Akiko
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	o444 - o445
a	10.9988 ± 0.0002 Å
b	25.8702 ± 0.0005 Å
c	19.2062 ± 0.0004 Å
α	90°
β	100.338 ± 0.001°
γ	90°
Cell volume	5376.24 ± 0.18 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237563.cif 2237563.hkl
181297	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75.	2237563.cif 2237563.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237563.cif 2237563.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237563.cif 2237563.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237563.cif 2237563.hkl
78864	2013-04-02	cif/ Adding structures of 2237563 via cif-deposit CGI script.	2237563.cif