Crystallography Open Database

Information card for entry 1518651

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Structure parameters

Formula	C31 H27 N3 O2
Calculated formula	C31 H27 N3 O2
SMILES	N(C(=O)[C@@H]1N([C@@H](C)c2ccccc2)C(=O)c2ccccc2N=C1c1ccccc1)Cc1ccccc1
Title of publication	Reversal of Diastereoselectivity in the Synthesis of Peptidomimetic 3-Carboxamide-1,4-benzodiazepin-5-ones.
Authors of publication	Pertejo, Pablo; Corres, Nazaret; Torroba, Tomás; García-Valverde, María
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	612 - 615
a	7.6192 ± 0.0007 Å
b	12.0803 ± 0.0011 Å
c	14.0233 ± 0.0012 Å
α	90°
β	102.158 ± 0.001°
γ	90°
Cell volume	1261.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0392
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518651.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518651.cif
133004	2015-03-04	cif/ Updating files of 1518651 Original log message: Adding full bibliography for 1518651.cif.	1518651.cif
130874	2015-02-04	cif/ Adding structures of 1518651 via cif-deposit CGI script.	1518651.cif