Crystallography Open Database

Information card for entry 1560136

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Structure parameters

Formula	C25 H23 N3 O5
Calculated formula	C25 H23 N3 O5
SMILES	O(c1c(c(O)ccc1)c1[nH]c2c(n1)c(C(NC(=O)C)c1ccccc1)ccc2C=O)COC
Title of publication	Biomimetic hydrogen-bonding cascade for chemical activation: telling a nucleophile from a base.
Authors of publication	Park, Hyunchang; Lee, Dongwhan
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	590 - 598
a	11.2876 ± 0.0006 Å
b	21.068 ± 0.0011 Å
c	9.751 ± 0.0005 Å
α	90°
β	106.139 ± 0.003°
γ	90°
Cell volume	2227.5 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	4
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	0.0813
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560136.cif
267078	2021-07-05	cif/ Updating files of 1560136, 1560137, 1560138 Original log message: Adding full bibliography for 1560136--1560138.cif.	1560136.cif
261152	2021-01-23	cif/ Adding structures of 1560136, 1560137, 1560138 via cif-deposit CGI script.	1560136.cif