Miracle-dz/UniFAR-FTUs huggingface dataset:
(E)-2-[(2-Hydroxy-5-nitrophenyl)iminiomethyl]-4-nitrophenolate

The title molecule, C13H9N3O6, consists of a 2-hydroxy-5-nitrophenyliminio group and a 4-nitrophenolate group bonded to a methylene C atom with both of the planar six-membered rings nearly in the plane of the molecule [dihedral angle = 1.3 (4)°]. Each of the nitro O atoms is twisted slightly out of the plane of the molecule. The amine group forms an intramolecular hydrogen bond with both nearby O atoms, each of which has partial occupancy of attached H atoms [0.36 (3) and 0.64 (3)]. An extended π-delocalization throughout the entire molecule exists producing a zwitterionic effect in this region of the molecule. The shortened phenolate C—O bond [1.2749 (19)°], in concert with the slightly longer phenol C—O bond [1.3316 (19) Å], provides evidence for this effect. The crystal packing is influenced by extensive strong intermolecular O—H⋯O hydrogen bonding between the depicted phenolate and hydroxy O atoms and their respective H atoms within the π-delocalized region of the molecule. As a result, molecules are linked into an infinite polymeric chain diagonally along the [110] plane of the unit cell in an alternate inverted pattern. A MOPAC AM1 calculation provides support for these observations.
1-[4-({4-[(E)-(2-Hydroxynaphthalen-1-yl)methylideneamino]phenyl}sulfanyl)phenyl]ethanone

The title Schiff base compound, C25H19NO2S, crystallizes in a statistically disordered structure comprising keto and enol tautomeric forms. In the enol form, the benzenoid arrangment is promoted by a strong intramolecular O—H⋯N hydrogen bond and adopts an E conformation about the imine bond. In the keto form there is an intramolecular N—H⋯O hydrogen bond. In the crystal, an extended network of C—H⋯O hydrogen bonds stabilizes columns parallel to the c axis, forming large voids (there are four cavities of 108 Å3 per unit cell) with highly disordered residual electron density. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] was used to eliminate the contribution of this electron density from the intensity data, and the solvent-free model was employed for the final refinement. The contribution of this undetermined solvent was ignored in the calculation of the unit-cell characteristics.
(2R,3R)-3-O-Benzoyl-N-benzyltartramide1

The title compound, C18H17NO6 [systematic name: (2R,3R)-4-benzylamino-2-benzoyloxy-3-hydroxy-4-oxobutanoic acid], is the first structurally characterized unsymmetrical monoamide–monoacyl tartaric acid derivative. The molecule shows a staggered conformation around the tartramide Csp3—Csp3 bond with trans-oriented carboxyl and amide groups. The molecular conformation is stabilized by an intramolecular N—H⋯O hydrogen bond. In the crystal, molecules are linked by O—H⋯O hydrogen bonds between the carboxyl and amide carbonyl groups, forming translational chains along [001]. Further O—H⋯O and N—H⋯O hydrogen bonds as well as weaker C—H⋯O and C—H⋯π intermolecular interactions extend the supramolecular assembly into a double-layer structure parallel to (100). There are no directional interactions between the double layers.
2-{(E)-[4-(Diphenylamino)phenyl]iminomethyl}phenol

The asymmetric unit of the title Schiff base molecule, C25H20N2O, contains two independent molecules. In each molecule, the C=N bond is in an E conformation. The most significant difference between the two molecules is seen for the dihedral angles between the methoxy-substituted benzene ring and the two phenyl rings, which are 85.5 (1) and 82.3 (1)° in the first molecule, and 49.0 (1) and 40.4 (1)° in the second. This conformational difference is reflected in the central C=N—C C torsion angle, which is 28.7 (2)° in the first molecule and −29.8 (3)° in the other. In each molecule, there is an intramolecular O—H⋯N hydrogen bond.
8-(4-Nitrobenzyloxy)quinoline

In the title compound, C16H12N2O3, the planar quinoline ring system [maximum deviation = 0.025 (3) Å] is oriented at a dihedral angle of 61.76 (7)° with respect to the benzene ring. In the crystal structure, intermolecular C—H⋯O interactions link the molecules into chains parallel to the b axis. π–π contacts between the quinoline rings [centroid–centroid distance = 3.623 (1) Å] may further stabilize the structure.
(E)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1H-indol-3-yl]ethanone

In the title compound C24H17BrN2O5S, the phenyl ring makes dihedral angles of 85.4 (2) and 8.8 (2)° with the indole ring system and the nitrobenzene ring, respectively, while the indole ring system and nitrobenzene ring make a dihedral angle of 80.1 (2)°. In the crystal, weak C—H⋯O interactions link the molecules, forming a two-dimensional network parallel to the bc plane.
Bis(N-{bis[methyl(phenyl)amino]phosphoryl}-2,2,2-trichloroacetamide)dinitratodioxidouranium(VI)

In the title compound, [UO2 L 2(NO3)2] {L = N-{bis[methyl(phenyl)amino]phosphoryl}-2,2,2-trichloroacetamide, C16H17Cl3N3O2P}, the UVI ions are eight-coordinated by axial oxido ligands and six equatorial O atoms from the phosphoryl and nitrate groups in a distorted hexagonal–bipyramidal geometry. There are disordered fragments in the two coordinating L ligands: the trichloromethyl group is rotationally disordered between two orientations [occupancy ratio 0.567 (15):0.433 (15)] in one ligand, and a methyl(phenyl)amine fragment is disordered over two conformations [occupancy ratio 0.60 (4):0.40 (4)] in the other ligand. In the crystal structure, intramolecular N—H⋯O hydrogen bonds between the amine and nitrate groups are observed.
1-(4-Methylphenylsulfonyl)-5-phenyl-4,5-dihydro-1H-pyrazole

The title compound, C16H16N2O2S, was synthesized by the reaction of 5-phenyl-4,5-dihydro-1H-pyrazole and 4-methylbenzene-1-sulfonyl chloride. The five-membered pyrazoline ring is nearly planar, with a miximum deviation of 0.078 (2) Å.
1-(4-Chlorophenyl)-3-(2-nitrophenyl)propane-1,2-dione

The title compound, C15H10ClNO4, belongs to the class of 1,2-diketones, which have important applications in both synthetic organic chemistry and supramolecular chemistry. A dihedral angle of 9.03 (1)° is found between the mean planes of the two benzene rings. C—H⋯O interactions help to stabilize the crystal structure.
5-{2-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)ethoxy]ethyl}-1,2,3-trimethoxybenzene

The title compound, C34H36Cl2O7, is a by-product from the reaction of 4-chlorobenzylzinc chloride with 3,4,5-trimethoxybenzaldehyde. In each of the two 1,2-diphenylethyl moieties, the two benzene rings are arranged in a trans conformation and make Car—C—C—Car torsion angles of 163.64 (19) and 174.43 (18)°. The crystal structure is stabilized by van der Waals interactions only.
Poly[tris(μ-2-aminobenzene-1,4-dicarboxylato)tetrakis(N,N-dimethylformamide)diyttrium(III)]

The asymmetric unit of the title coordination polymer, [Y2(C8H5NO4)3(C3H7NO)4]n, contains one Y3+ ion, three half-molecules of the 2-aminobenzene-1,4-dicarboxylate (abz) dianion and two O-bonded N,N-dimethylformamide (DMF) molecules. Each abz half-molecule is completed by crystallographic inversion symmetry and its –NH2 group is disordered in each case [relative occupancies within the asymmetric unit = 0.462 (18):0.538 (18), 0.93 (2):0.07 (2) and 0.828 (16):0.172 (16)]. The combination of disorder and crystal symmetry means that each of the four C—H atoms of the benzene ring of each of the dianions bears a statistical fraction of an –NH2 group. The coordination geometry of the yttrium ion is a fairly regular YO8 square antiprism arising from its coordination by two DMF molecules, four monodentate abz dianions and one O,O-bidentate abz dianion. The polymeric building unit is a dimeric paddle-wheel with two metal ions linked by four bridging abz dianions. Further bridging linkages connect the dimers into a three-dimensional framework containing voids in which highly disordered DMF molecules are presumed to reside.
(E,E)-1,2-Bis(2,4,6-trimethoxybenzylidene)hydrazine

The title molecule, C20H24N2O6, lies on an inversion centre. All non-H atoms are essentially coplanar, with an r.m.s. deviation of 0.0415 (1) Å and a maximum deviation of 0.1476 (1) Å for the methoxy C atom at the 4-position of the benzene ring. The crystal structure is stabilized by weak C—H⋯N and C—H⋯π interactions.
Bis{μ-4-chloro-2-[(2-pyridylethyl)iminomethyl]phenolato}bis[chloridocopper(II)]

The title compound, [Cu2(C14H12ClN2O)2Cl2], is a copper(II) dimer where the metal centres are bridged by O atoms from a 5-chlorosalicylaldehyde group. The coordination geometry of each copper(II) centre is distorted square-pyramidal, with two N atoms from a 2-ethylaminopyridine group and two O atoms from a 5-chlorosalicylaldehyde group occupying the basal positions, and with a Cl atom at the apical position. The dimer is centrosymmetric, with a crystallographic inversion centre midway between the two Cu atoms [Cu⋯Cu = 3.103 (9) Å].
3-[5-(2,4-Dichlorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one

In the title compound, C(24)H(16)Cl(2)N(2)O(3), the chromene ring system is almost planar, with a maximum deviation of 0.042 (1) Å. It makes dihedral angles of 3.72 (6), 73.37 (5) and 12.00 (5)° with the dihydro-pyrazole, benzene and phenyl rings, respectively. An intra-molecular O-H⋯N hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are linked via C-H⋯O inter-actions, forming an infinite chain along the a axis. The crystal packing is further stabilized by a π-π stacking inter-action [centroid-centroid distance = 3.5471 (7) Å] and a Cl⋯Cl short contact [Cl⋯Cl = 3.214 (1) Å].
3,4-Bis[1-(prop-2-ynyl)-1H-indol-3-yl]-1H-pyrrole-2,5-dione

In the title molecule, C26H17N3O2, both indole ring systems are essentially planar, with maximum deviations of 0.019 (2) and 0.033 (1) Å for the N atoms, and form dihedral angles of 34.40 (9) and 45.06 (8)° with the essentially planar pyrrole ring [maximum deviation = 0.020 (2) Å]. The dihedral angle between the two indole ring systems is 58.78 (6)°. In the crystal, molecules are connected by pairs of N—H⋯O hydrogen bonds, forming inversion dimers and generating R 2 2(8) rings. Weak π–π stacking interactions, with a centroid–centroid distance of 3.983 (2) Å, are also observed.
12α-Hydroxy-3,27-dioxooleanano-28,13-lactone

There are two independent molecules in the asymmetric unit of the title compound, C30H44O5. They comprise a triterpenoid skeleton of five six-membered rings and a five-membered lactone ring. The five six-membered rings are all trans-fused. In both independent molecules the D rings adopt a slightly distorted half-chair conformation due the presence of the lactone ring while the other four six-membered rings all adopt chair conformations. The characteristic carbon–carbon double bond of the oleanoic skeleton is absent. Intermolecular O—H⋯O hydrogen bonds between the hydroxy and carbonyl groups occur in the crystal structure.
2-(1,3-Dioxoisoindolin-2-yl)acetonitrile

The asymmetric unit of the title compound, C10H6N2O2, contains two independent molecules. The dihedral angles between the acetonitrile and the 1H-isoindole-1,3(2H)-dione units are 69.0 (7)° and 77.0 (5)° in the two molecules. One of the two terminal N atoms is disordered over two positions in a 0.66 (8):0,34 (8) ratio. In the crystal structure, the molecules are linked by intermolecular C—H⋯O hydrogen bonds.
4-Fluoro-N-(4-hydroxybenzylidene)aniline

In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them. In this case, the HC=N unit makes dihedral angles of 10.6 (2) and 40.5 (2)° with the hydroxybenzene and flurobenzene rings, respectively. In the crystal, O—H⋯N and C—H⋯F hydrogen bonds lead to the formation of chains along the c- and b-axis directions, respectively. C—H⋯π contacts link molecules along a and these contacts combine to generate a three-dimensional network with molecules stacked along the b-axis direction.
Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron

In the title compound, [Fe(C11H20N2)2(CO)3], the Fe atom shows a distorted trigonal–bipyramidal geometry with three carbonyl and two carbene ligands. The latter have a cis arrangement, with a C—Fe—C angle of 90.60 (7)°. The Fe atom lies 0.007 (1) Å above the basal plane defined by two carbonyl and one carbene C atoms. The molecular structure is closely related to that of the isomolecular but not isotypic Ru complex with an identical cis arrangement, so, in general, bond geometries lie in expected ranges. In the crystal, C—H⋯O hydrogen bonds link the molecules into infinite zigzag chains extending along [010].
The epidemiology of infections among older people with diabetes mellitus and chronic kidney disease

This thesis describes the epidemiology of community-acquired infections among older people with diabetes without a history of renal replacement therapy, according to markers of chronic kidney disease (CKD): proteinuria and reduced estimated glomerular filtration rate (eGFR). The thesis uses linked electronic health records from primary and secondary care, and mortality records. Among a cohort of 219,145 patients with diabetes aged ≥65 years there was a high burden of community-acquired infection: lower respiratory tract infections (LRTIs) having the highest crude rate (152.7/1,000 years) followed by urinary tract infections (male 51.4, female 147.9/1,000 years). All-cause 28-day mortality was 32.1% for pneumonia (as a subset of LRTI) (3,115/9,697) and 31.7% for sepsis (780/2,461). Reduced eGFR was associated with a strong and graded increased risk of community-acquired LRTI, pneumonia and sepsis incidence, after adjustment for co-morbidities, smoking status and characteristics of diabetes mellitus. The effect sizes were larger for sepsis than pneumonia, and for pneumonia than LRTI. Proteinuria was a marker of increased risk of infection incidence independently of eGFR, for LRTI (rate ratio 1.07: 95%CI 1.05–1.09), pneumonia (1.26:1.19–1.33), and sepsis (1.33:1.20–1.47), after adjustment for co-morbidities, smoking status and characteristics of diabetes. Advanced CKD (eGFR<30ml/min/1.73m2) was associated with 28-day mortality following community-acquired pneumonia (risk ratio=1.27:95%CI 1.10–1.47) and sepsis (RR=1.42:1.10–1.84) compared to eGFR≥60 ml/min/1.73m2), adjusted for age, sex, socioeconomic status, smoking status and co-morbidities. Lesser reductions in eGFR and proteinuria were not associated with mortality. The protective effects of pneumococcal vaccine against community-acquired pneumonia appeared to wane swiftly. There was scant evidence for any impact of influenza vaccination against the total burden of community-acquired LRTI. This study allows patients, clinicians and public health planners to quantify infection risks among older people with diabetes according to CKD status. Further research could explore mechanisms and prevention strategies, including enhanced vaccination schedules.
Complete Discriminant Locality Preserving Projections for Face Recognition: Complete Discriminant Locality Preserving Projections for Face Recognition

To efficiently utilize the discriminant information in the range space of locality preserving total scatter, this paper proposes a complete discriminant locality preserving projections (CDLPP) algorithm for face recognition. Since Fisher discriminant analysis and locality preserving projections (LPP) have been widely used in face recognition, CDLPP algorithm integrates them together and analyzes the discriminant information contained in the principal spaces and null spaces of locality preserving within-class scatter, locality preserving between-class scatter and locality preserving total scatter. First, CDLPP algorithm removes the null space of locality preserving total scatter, in which no discriminant information is contained, using singular value decomposition (SVD). Then, regular discriminant features and irregular discriminant features of CDLPP are extracted severally in the null space and principal space of the locality preserving within-class scatter. Finally, both regular discriminant features and irregular discriminant features are concatenated to be used for face recognition. Extensive experiments on ORL face database, FERET subset and PIE subset illustrate that the performances of CDLPP outperform those of current subspace face recognition algorithms, such as LDA, LPP and discriminant LPP, which proves the effectiveness of the proposed algorithm.
2-[(1-Cyano-1-methyl­ethyl)­peroxy]-2-methyl­propane­nitrile

The title compound, C8H12N2O2, isolated from the reaction of cyclo­hexane­carbox­aldehyde, ethyl­amine, N-bromo­succin­imide and azobisisobutyro­nitrile, crystallizes in a centrosymmetric triclinic unit cell with one mol­ecule per unit cell. There is a centre of symmetry at the midpoint of the peroxide link. All bond lengths and angles are within expected ranges.
(E)-2-[(2-Formylphenoxy)methyl]-3-(4-isopropylphenyl)acrylonitrile

In the title compound, C20H19NO2, the dihedral angle between the benzene rings is 77.12 (8)°. The terminal isopropyl group is disordered over two orientations, with site occupancies of 0.720 (14) and 0.280 (14). In the crystal, molecules are linked through a weak C—H⋯O interaction, forming a zigzag chain along the c-axis direction.
(E)-2-(5,5-Dimethylhexahydropyrimidin-2-yl)-4-(phenyldiazenyl)phenol

In the title Schiff base, C18H22N4O, the hexahydropyrimidinyl ring adopts a chair conformation. The dihedral angle between the aromatic rings of the 4-(2-phenyldiazenyl)phenol unit is 15.7 (1)°. There is an intramolecular O—H⋯N hydrogen bond between the hydroxyl group and an N atom of the hexahydropyimidinyl unit. Intermolecular N—H⋯O and N—H⋯N hydrogen bonds give rise to a layer structure.
2-(7-Methyl-1H-indol-3-yl)acetonitrile

In the title compound, C11H10N2, the carbonitrile group is twisted away from the indole plane [Ccy—Cme—Car—Car = 66.6 (2)°; cy = cyanide, me = methylene and ar = aromatic]. In the crystal, N—H⋯N hydrogen bonds link the molecules into C(7) chains propagating in the [001] direction.
7-(6-Bromohexyloxy)-4-methyl-2H-chromen-2-one

In the title molecule, C16H19BrO3, all non-H atoms apart from the Br atom are approximately coplanar, with a maximum deviation of 0.242 (4) Å. The C—C—C—Br torsion angle is 66.5 (4)°.
PolyCube-Maps

Standard texture mapping of real-world meshes suffers from the presence of seams that need to be introduced in order to avoid excessive distortions and to make the topology of the mesh compatible to the one of the texture domain. In contrast, cube maps provide a mechanism that could be used for seamless texture mapping with low distortion, but only if the object roughly resembles a cube. We extend this concept to arbitrary meshes by using as texture domain the surface of a polycube whose shape is similar to that of the given mesh. Our approach leads to a seamless texture mapping method that is simple enough to be implemented in currently available graphics hardware.
Poly[(μ-4,4′-bipyridine)(μ-naphthalene-1,4-dicarboxylato)manganese(II)]

In the crystal structure of the title compound, [Mn(C12H6O4)(C10H8N2)]n, the Mn atoms are each coordinated by four O atoms of naphthalene-1,4-dicarboxylate anions and two N atoms of two symmetry-related 4,4′-bipyridine ligands within a strongly distorted octahedra. Two of the O atoms originate from one naphthalene-1,4-dicarboxylate anion, whereas the remaining two O atoms derive from two symmetry-equivalent naphthalene-1,4-dicarboxylate anions. Two Mn atoms are connected via the anions into dimers, which are further linked by the anions and the N-donor ligands into a three-dimensional coordination network.
Al0.5Nb1.5(PO4)3

Single crystals of the title compound, aluminium niobium triphosphate, Al0.5Nb1. 5(PO4)3, have been synthesized by a high-temperature reaction in a platinium crucible. The AlIII and NbV atoms occupy the same site on the axis, with disorder in the ratio of 1:3. The fundamental building units of the title structure are isolated Al/NbO6 octahedra and PO4 tetrahedra (. 2 symmetry), which are further interlocked by corner-sharing O atoms, leading to a three-dimensional framework structure with infinite channels along the a axis.
1,2-Bis(4-methoxyphenoxy)ethane

The whole molecule of the title compound, C16H18O4, is generated by twofold rotational symmetry; the twofold axis bisects the central C—C bond. The O—C—C—O torsion angle about the central C—C bond is 69.45 (16)°. Symmetry-related benzene rings are inclined to one another by 64.91 (8)°. In the crystal, molecules are connected by C—H⋯O hydrogen bonds, forming a three-dimensional network.
Dichloridobis{2-[(triphenylmethyl)amino]pyridine-κN}cadmium(II)

In the molecule of the title compound, [CdCl2(C24H20N2)2], the CdII centre has a distorted tetrahedral coordination geometry defined by two chloride ions and two pyridine N atoms of the monodentate 2-[(triphenylmethyl)amino]pyridine ligands. Weak intramolecular N—H⋯Cl hydrogen bonds help to establish the three-dimensional architecture.
2-Bromo-5-tert-butyl-N-methyl-N-[2-(methylamino)phenyl]-3-(1-methyl-1H-benzimidazol-2-yl)benzamide

In the title compound, C27H29BrN4O, benzimidazole ring system and the amide moiety are planar [r.m.s. deviations = 0.016 (2) and 0.017 (1) Å, respectively]. The molecule adopts a conformation in which the amide linkage is almost perpendicular to the central ring [dihedral angle = 85.79 (8)°], while the benzimidazole ring system makes a dihedral angle of 70.26 (11)° with the central ring. In the crystal, the molecules form dimers through N—H⋯O hydrogen bonds and C—H⋯O interactions. These dimers are further linked into zigzag ribbons along [201] by weak C—H⋯Br interactions. As a result of the bulky nature of the molecule, as evidenced by the large dihedral angles between rings, there is little evidence for any π–π interactions.
2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine

In the title molecule, C17H11N11, the five rings are almost coplanar [maxium deviation 0.1949 (1) Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52 (4) and 2.51 (5)°, respectively. The central pyridine ring forms dihedral angles of 5.57 (1) and 1.71 (1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by intermolecular N—H⋯N hydrogen bonds. The crystal structure is further consolidated by π–π stacking [centroid-to-centroid distances 3.599 (10) and 4.769 (13) Å].
2-(2-Hydroxyphenyl)-3,4-dihydroisoquinolin-1(2H)-one

There are two independent molecules in the asymmetric unit of the title compound, C15H13NO2, in both the six-membered dihydropyridine rings adopt a half-chair conformation. The two benzene rings make dihedral angles of 43.66 (10) and 62.22 (10)° in the two molecules. In the crystal, the two independent molecules are linked alternately by intermolecular O—H⋯O hydrogen bonds, forming a zigzag chain along the c axis. Furthermore, intermolecular C—H⋯π interactions link the chains into a three-dimensional network.