Crystallography Open Database

Information card for entry 1503265

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Structure parameters

Formula	C14 H17 Br2 Cl2 N5 O3 S
Calculated formula	C14 H17 Br2 Cl2 N5 O3 S
SMILES	Brc1cc2C(=O)NCC(Cc3ncn(S(=O)(=O)N(C)C)c3)n2c1Br.C(Cl)Cl
Title of publication	Asymmetric total synthesis of ent-cyclooroidin.
Authors of publication	Mukherjee, Sabuj; Sivappa, Rasapalli; Yousufuddin, Muhammed; Lovely, Carl J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4940 - 4943
a	7.1542 ± 0.001 Å
b	10.488 ± 0.0014 Å
c	15.104 ± 0.002 Å
α	71.185 ± 0.002°
β	82.371 ± 0.002°
γ	74.79 ± 0.002°
Cell volume	1033.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503265.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503265.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503265.cif
37142	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503265 via cif-deposit CGI script.	1503265.cif