Crystallography Open Database

Information card for entry 1507082

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Structure parameters

Formula	C57 H74 N2 O7
Calculated formula	C57 H74 N2 O7
SMILES	Oc1cccc2c3c(C4(c12)c1ccccc1c1cccc(O)c41)cccc3.O=C(N(C1CCCCC1)C1CCCCC1)[C@H](OC)[C@@H](OC)C(=O)N(C1CCCCC1)C1CCCCC1.OCC
Title of publication	Synthesis and optical resolution of 9,9'-spirobifluorene-1,1'-diol.
Authors of publication	Cheng, Xu; Hou, Guo-Hua; Xie, Jian-Hua; Zhou, Qi-Lin
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	14
Pages of publication	2381 - 2383
a	9.718 ± 0.003 Å
b	25.585 ± 0.008 Å
c	11.268 ± 0.004 Å
α	90°
β	113.919 ± 0.007°
γ	90°
Cell volume	2561 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2024
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	1507082.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.	1507082.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507082.cif
51660	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507082 via cif-deposit CGI script.	1507082.cif