Crystallography Open Database

Information card for entry 1505540

Preview

Coordinates	1505540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.5 H95 N3 O7.5
Calculated formula	C64.5 H95 N3 O7.5
Title of publication	A new approach to enantiopure inherently chiral calix[4]arenes: determination of their absolute configurations.
Authors of publication	Xu, Zhen-Xiang; Zhang, Chun; Zheng, Qi-Yu; Chen, Chuan-Feng; Huang, Zhi-Tang
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	22
Pages of publication	4447 - 4450
a	13.7323 ± 0.0006 Å
b	13.6624 ± 0.0006 Å
c	32.8806 ± 0.0017 Å
α	90°
β	96.449 ± 0.002°
γ	90°
Cell volume	6129.9 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.066
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1505540.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505540.cif
45711	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505540 via cif-deposit CGI script.	1505540.cif