Crystallography Open Database

Information card for entry 4030933

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Structure parameters

Formula	C26 H28 N O2 P
Calculated formula	C26 H28 N O2 P
SMILES	P1(Oc2c3CCc4cc(c(CCc(c2)cc3)cc4)c2ccccc2O1)N(CC)CC
Title of publication	[2.2]paracyclophane-derived monodentate phosphoramidite ligands for copper-catalyzed asymmetric conjugate addition of diethylzinc to substituted chalcones.
Authors of publication	Han, Lei; Lei, Yang; Xing, Ping; Zhao, Xiao-Long; Jiang, Biao
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3752 - 3757
a	18.2934 ± 0.0018 Å
b	8.0986 ± 0.0008 Å
c	15.5225 ± 0.0015 Å
α	90°
β	108.665 ± 0.002°
γ	90°
Cell volume	2178.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030933.cif
178488	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030933.cif
138281	2015-06-05	cif/ Updating files of 4030933 Original log message: Adding full bibliography for 4030933.cif.	4030933.cif
135121	2015-04-08	cif/ Adding structures of 4030933 via cif-deposit CGI script.	4030933.cif