Crystallography Open Database

Information card for entry 1542277

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Structure parameters

Formula	C25 H29 N3 O3 S
Calculated formula	C25 H29 N3 O3 S
SMILES	S(=O)(=O)(N1[C@H](N2[C@]3([C@@H]1C=CC[C@H]3CC2)C(=O)NCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](N2[C@@]3([C@H]1C=CC[C@@H]3CC2)C(=O)NCC)c1ccccc1)c1ccc(cc1)C
Title of publication	Combining photochemistry and catalysis: rapid access to sp3– rich polyheterocycles from simple pyrroles
Authors of publication	Blackham, Emma E.; Knowles, Jonathan P.; Burgess, Jonathan; Booker-Milburn, Kevin I.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	2302
a	13.2995 ± 0.0005 Å
b	10.5425 ± 0.0004 Å
c	16.004 ± 0.0006 Å
α	90°
β	93.024 ± 0.002°
γ	90°
Cell volume	2240.8 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542277.cif
177729	2016-03-05	cif/ Updating files of 1542275, 1542276, 1542277 Original log message: Adding full bibliography for 1542275--1542277.cif.	1542277.cif
174453	2016-01-14	cif/ Adding structures of 1542275, 1542276, 1542277 via cif-deposit CGI script.	1542277.cif