Crystallography Open Database

Information card for entry 4513793

Preview

Structure parameters

Formula	C43 H44 O5.5 P
Calculated formula	C43 H44 O5.5 P
SMILES	P1(=O)(O)Oc2c(c3ccccc3cc2c2c(O1)c(ccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(OC)ccc2ccccc12.OCC
Title of publication	Hydrogen Bonds-Enabled Design of aC1-Symmetric Chiral Brønsted Acid Catalyst
Authors of publication	Momiyama, Norie; Funayama, Kosuke; Noda, Hirofumi; Yamanaka, Masahiro; Akasaka, Naohiko; Ishida, Shintaro; Iwamoto, Takeaki; Terada, Masahiro
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	949
a	15.3957 ± 0.0013 Å
b	31.578 ± 0.003 Å
c	17.2918 ± 0.0015 Å
α	90°
β	111.265 ± 0.001°
γ	90°
Cell volume	7834.3 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0675
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513793.cif
190287	2017-01-09	cif/4: Fixing Z values and formulae	4513793.cif
177380	2016-03-04	cif/ Updating files of 4513793, 4513794 Original log message: Adding full bibliography for 4513793--4513794.cif.	4513793.cif
174337	2016-01-10	cif/ Adding structures of 4513793 via cif-deposit CGI script.	4513793.cif