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In the crystal structure of the title compound, C
17H
23N
3O
3, intermolecular N—H
O and C—H
O hydrogen bonds are present. The planar heterocyclic ring makes a dihedral angle of 64.4 (1)° with the phenyl ring.
Supporting information
CCDC reference: 672985
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.005 Å
- R factor = 0.069
- wR factor = 0.195
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.94 Ratio
| Author Response: This is owing to disorder, e.g. in i-butyl moieties.
|
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.25 Ratio
| Author Response: This is owing to disorder, e.g. in i-butyl moieties.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C11
| Author Response: This is owing to disorder, e.g. in i-butyl moieties.
|
Alert level C
RINTA01_ALERT_3_C The value of Rint is greater than 0.10
Rint given 0.101
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.10
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15
| Author Response: This is owing to disorder, e.g. in i-butyl moieties.
|
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
Alert level G
PLAT793_ALERT_1_G Check the Absolute Configuration of C8 = ... S
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
missing. This is required for a full paper submission (but is
optional for an electronic paper).
0 ALERT level A = Data missing that is essential or data in wrong format
1 ALERT level G = General alerts. Data that may be required is missing
All H atoms were located in difference maps and treated as riding atoms, except
those at N1, with the following distance restraints: C—H = 0.93 Å,
Uiso=1.2Ueq (C) for Csp2, C—H = 0.98 Å,
Uiso = 1.2Ueq (C) for CH, C—H = 0.97 Å, Uiso =
1.2Ueq (C) for CH2, N—H = 0.86 Å, Uiso =
1.2Ueq (N) for NH, C—H = 0.96 Å, Uiso = 1.5Ueq
(C) for CH3.
Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL (Sheldrick, 2001).
Ethyl 2-[(
Z)-4-isobutyl-5-oxo-2-(phenylimino)imidazolidin-1-yl]acetate
top
Crystal data top
C17H23N3O3 | F(000) = 1360 |
Mr = 317.38 | Dx = 1.194 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 3517 reflections |
a = 16.059 (2) Å | θ = 2.3–21.8° |
b = 10.6310 (16) Å | µ = 0.08 mm−1 |
c = 20.690 (3) Å | T = 292 K |
V = 3532.2 (9) Å3 | Block, colorless |
Z = 8 | 0.20 × 0.20 × 0.10 mm |
Data collection top
Bruker SMART 4K CCD area-detector diffractometer | 3097 independent reflections |
Radiation source: fine-focus sealed tube | 2154 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.101 |
ϕ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −19→19 |
Tmin = 0.984, Tmax = 0.992 | k = −12→12 |
26346 measured reflections | l = −24→24 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.069 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.195 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0923P)2 + 1.1347P] where P = (Fo2 + 2Fc2)/3 |
3097 reflections | (Δ/σ)max = 0.002 |
211 parameters | Δρmax = 0.34 e Å−3 |
1 restraint | Δρmin = −0.18 e Å−3 |
Crystal data top
C17H23N3O3 | V = 3532.2 (9) Å3 |
Mr = 317.38 | Z = 8 |
Orthorhombic, Pbca | Mo Kα radiation |
a = 16.059 (2) Å | µ = 0.08 mm−1 |
b = 10.6310 (16) Å | T = 292 K |
c = 20.690 (3) Å | 0.20 × 0.20 × 0.10 mm |
Data collection top
Bruker SMART 4K CCD area-detector diffractometer | 3097 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | 2154 reflections with I > 2σ(I) |
Tmin = 0.984, Tmax = 0.992 | Rint = 0.101 |
26346 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.069 | 1 restraint |
wR(F2) = 0.195 | H-atom parameters constrained |
S = 1.06 | Δρmax = 0.34 e Å−3 |
3097 reflections | Δρmin = −0.18 e Å−3 |
211 parameters | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1 | 0.09982 (18) | 0.7576 (3) | 0.08787 (13) | 0.0458 (7) | |
C2 | 0.0456 (2) | 0.6621 (3) | 0.06955 (14) | 0.0551 (8) | |
H2 | −0.0046 | 0.6822 | 0.0496 | 0.066* | |
C3 | 0.0655 (2) | 0.5376 (3) | 0.08081 (17) | 0.0659 (9) | |
H3 | 0.0290 | 0.4745 | 0.0679 | 0.079* | |
C4 | 0.1392 (2) | 0.5062 (3) | 0.11101 (15) | 0.0603 (9) | |
H4 | 0.1525 | 0.4223 | 0.1184 | 0.072* | |
C5 | 0.19213 (19) | 0.5989 (3) | 0.12982 (15) | 0.0591 (9) | |
H5 | 0.2415 | 0.5782 | 0.1508 | 0.071* | |
C6 | 0.17313 (18) | 0.7238 (3) | 0.11799 (14) | 0.0547 (8) | |
H6 | 0.2105 | 0.7861 | 0.1306 | 0.066* | |
C7 | 0.11827 (17) | 0.9583 (3) | 0.04646 (12) | 0.0424 (7) | |
C9 | 0.15621 (18) | 1.1546 (3) | 0.00999 (13) | 0.0479 (7) | |
C10 | 0.2068 (2) | 1.0674 (3) | −0.09344 (15) | 0.0645 (9) | |
H10A | 0.1498 | 1.0486 | −0.1056 | 0.077* | |
H10B | 0.2182 | 1.1534 | −0.1065 | 0.077* | |
C11 | 0.2631 (3) | 0.9824 (5) | −0.13001 (18) | 0.0954 (14) | |
H11 | 0.2525 | 0.8962 | −0.1153 | 0.114* | |
C12 | 0.3534 (3) | 1.0105 (7) | −0.1188 (3) | 0.162 (3) | |
H12A | 0.3643 | 1.0971 | −0.1287 | 0.244* | |
H12B | 0.3868 | 0.9577 | −0.1462 | 0.244* | |
H12C | 0.3671 | 0.9944 | −0.0744 | 0.244* | |
C13 | 0.2439 (4) | 0.9881 (8) | −0.2014 (2) | 0.167 (3) | |
H13A | 0.1864 | 0.9671 | −0.2084 | 0.251* | |
H13B | 0.2786 | 0.9293 | −0.2241 | 0.251* | |
H13C | 0.2544 | 1.0716 | −0.2172 | 0.251* | |
C14 | 0.02954 (18) | 1.1411 (3) | 0.07902 (14) | 0.0508 (8) | |
H14A | −0.0183 | 1.0858 | 0.0756 | 0.061* | |
H14B | 0.0147 | 1.2210 | 0.0595 | 0.061* | |
C15 | 0.04940 (19) | 1.1616 (3) | 0.14927 (14) | 0.0503 (7) | |
C16 | −0.0116 (3) | 1.2182 (4) | 0.24988 (18) | 0.0879 (13) | |
H16A | −0.0635 | 1.1980 | 0.2714 | 0.106* | |
H16B | 0.0318 | 1.1664 | 0.2687 | 0.106* | |
C17 | 0.0080 (4) | 1.3489 (5) | 0.2607 (2) | 0.1209 (18) | |
H17A | 0.0605 | 1.3684 | 0.2409 | 0.181* | |
H17B | 0.0112 | 1.3648 | 0.3063 | 0.181* | |
H17C | −0.0347 | 1.4005 | 0.2420 | 0.181* | |
N1 | 0.07527 (15) | 0.8841 (2) | 0.08053 (12) | 0.0518 (6) | |
N2 | 0.18427 (15) | 0.9414 (2) | 0.00589 (11) | 0.0501 (6) | |
H2A | 0.2208 | 0.8838 | 0.0119 | 0.060* | |
C8 | 0.21386 (19) | 1.0593 (3) | −0.02093 (13) | 0.0492 (7) | |
H8 | 0.2715 | 1.0748 | −0.0074 | 0.059* | |
N3 | 0.09884 (14) | 1.0867 (2) | 0.04362 (11) | 0.0444 (6) | |
O1 | 0.15797 (13) | 1.2674 (2) | 0.00413 (11) | 0.0635 (6) | |
O2 | 0.11634 (16) | 1.1560 (3) | 0.17248 (12) | 0.0920 (9) | |
O3 | −0.01909 (14) | 1.1890 (2) | 0.18119 (10) | 0.0732 (7) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0515 (17) | 0.0453 (17) | 0.0406 (15) | −0.0024 (14) | 0.0101 (13) | 0.0044 (12) |
C2 | 0.0557 (18) | 0.054 (2) | 0.0560 (19) | −0.0059 (15) | −0.0061 (14) | 0.0081 (14) |
C3 | 0.068 (2) | 0.049 (2) | 0.081 (2) | −0.0111 (17) | −0.0014 (18) | 0.0035 (17) |
C4 | 0.066 (2) | 0.049 (2) | 0.066 (2) | 0.0048 (16) | 0.0110 (17) | 0.0138 (15) |
C5 | 0.0473 (18) | 0.067 (2) | 0.064 (2) | 0.0020 (16) | 0.0024 (15) | 0.0149 (16) |
C6 | 0.0526 (18) | 0.058 (2) | 0.0531 (18) | −0.0125 (15) | 0.0022 (14) | 0.0054 (14) |
C7 | 0.0502 (16) | 0.0414 (17) | 0.0357 (14) | −0.0016 (13) | 0.0013 (12) | −0.0010 (12) |
C9 | 0.0526 (17) | 0.0422 (18) | 0.0489 (16) | −0.0031 (14) | −0.0012 (13) | 0.0044 (13) |
C10 | 0.065 (2) | 0.075 (2) | 0.0532 (19) | −0.0010 (18) | 0.0023 (16) | 0.0055 (16) |
C11 | 0.104 (3) | 0.123 (4) | 0.059 (2) | 0.020 (3) | 0.009 (2) | −0.007 (2) |
C12 | 0.090 (4) | 0.305 (10) | 0.091 (3) | 0.043 (5) | 0.022 (3) | −0.007 (4) |
C13 | 0.157 (5) | 0.282 (9) | 0.063 (3) | 0.058 (5) | 0.006 (3) | −0.046 (4) |
C14 | 0.0510 (17) | 0.0511 (18) | 0.0502 (17) | 0.0098 (14) | 0.0016 (14) | −0.0031 (13) |
C15 | 0.0499 (18) | 0.0472 (18) | 0.0538 (18) | 0.0065 (14) | 0.0047 (15) | 0.0007 (13) |
C16 | 0.097 (3) | 0.110 (3) | 0.057 (2) | −0.003 (2) | 0.026 (2) | −0.010 (2) |
C17 | 0.191 (5) | 0.101 (4) | 0.071 (3) | −0.014 (4) | 0.018 (3) | −0.024 (2) |
N1 | 0.0576 (15) | 0.0453 (15) | 0.0525 (14) | −0.0005 (12) | 0.0111 (12) | 0.0061 (11) |
N2 | 0.0576 (15) | 0.0439 (14) | 0.0488 (14) | 0.0064 (11) | 0.0124 (11) | 0.0031 (11) |
C8 | 0.0517 (17) | 0.0482 (18) | 0.0477 (16) | −0.0010 (14) | 0.0101 (13) | 0.0053 (13) |
N3 | 0.0521 (14) | 0.0361 (13) | 0.0449 (13) | 0.0010 (11) | 0.0068 (11) | −0.0007 (10) |
O1 | 0.0723 (15) | 0.0399 (14) | 0.0782 (15) | −0.0001 (10) | 0.0046 (12) | 0.0065 (11) |
O2 | 0.0664 (16) | 0.145 (3) | 0.0649 (16) | 0.0304 (17) | −0.0104 (13) | −0.0237 (15) |
O3 | 0.0633 (15) | 0.0986 (19) | 0.0576 (14) | 0.0068 (13) | 0.0157 (11) | −0.0164 (12) |
Geometric parameters (Å, º) top
C1—C6 | 1.380 (4) | C11—H11 | 0.9800 |
C1—C2 | 1.391 (4) | C12—H12A | 0.9600 |
C1—N1 | 1.410 (4) | C12—H12B | 0.9600 |
C2—C3 | 1.381 (5) | C12—H12C | 0.9600 |
C2—H2 | 0.9300 | C13—H13A | 0.9600 |
C3—C4 | 1.378 (5) | C13—H13B | 0.9600 |
C3—H3 | 0.9300 | C13—H13C | 0.9600 |
C4—C5 | 1.358 (5) | C14—N3 | 1.453 (3) |
C4—H4 | 0.9300 | C14—C15 | 1.504 (4) |
C5—C6 | 1.385 (4) | C14—H14A | 0.9700 |
C5—H5 | 0.9300 | C14—H14B | 0.9700 |
C6—H6 | 0.9300 | C15—O2 | 1.179 (3) |
C7—N1 | 1.263 (3) | C15—O3 | 1.316 (3) |
C7—N2 | 1.364 (3) | C16—C17 | 1.441 (6) |
C7—N3 | 1.401 (3) | C16—O3 | 1.460 (4) |
C9—O1 | 1.205 (3) | C16—H16A | 0.9700 |
C9—N3 | 1.362 (4) | C16—H16B | 0.9700 |
C9—C8 | 1.514 (4) | C17—H17A | 0.9600 |
C10—C11 | 1.485 (5) | C17—H17B | 0.9600 |
C10—C8 | 1.507 (4) | C17—H17C | 0.9600 |
C10—H10A | 0.9700 | N2—C8 | 1.451 (4) |
C10—H10B | 0.9700 | N2—H2A | 0.8573 |
C11—C12 | 1.499 (7) | C8—H8 | 0.9800 |
C11—C13 | 1.511 (6) | | |
| | | |
C6—C1—C2 | 117.8 (3) | C11—C13—H13A | 109.5 |
C6—C1—N1 | 122.4 (3) | C11—C13—H13B | 109.5 |
C2—C1—N1 | 119.5 (3) | H13A—C13—H13B | 109.5 |
C3—C2—C1 | 120.6 (3) | C11—C13—H13C | 109.5 |
C3—C2—H2 | 119.7 | H13A—C13—H13C | 109.5 |
C1—C2—H2 | 119.7 | H13B—C13—H13C | 109.5 |
C4—C3—C2 | 120.5 (3) | N3—C14—C15 | 112.5 (2) |
C4—C3—H3 | 119.8 | N3—C14—H14A | 109.1 |
C2—C3—H3 | 119.8 | C15—C14—H14A | 109.1 |
C5—C4—C3 | 119.4 (3) | N3—C14—H14B | 109.1 |
C5—C4—H4 | 120.3 | C15—C14—H14B | 109.1 |
C3—C4—H4 | 120.3 | H14A—C14—H14B | 107.8 |
C4—C5—C6 | 120.5 (3) | O2—C15—O3 | 124.7 (3) |
C4—C5—H5 | 119.8 | O2—C15—C14 | 125.4 (3) |
C6—C5—H5 | 119.8 | O3—C15—C14 | 109.9 (3) |
C1—C6—C5 | 121.2 (3) | C17—C16—O3 | 111.9 (3) |
C1—C6—H6 | 119.4 | C17—C16—H16A | 109.2 |
C5—C6—H6 | 119.4 | O3—C16—H16A | 109.2 |
N1—C7—N2 | 133.3 (3) | C17—C16—H16B | 109.2 |
N1—C7—N3 | 120.6 (2) | O3—C16—H16B | 109.2 |
N2—C7—N3 | 106.0 (2) | H16A—C16—H16B | 107.9 |
O1—C9—N3 | 126.5 (3) | C16—C17—H17A | 109.5 |
O1—C9—C8 | 127.5 (3) | C16—C17—H17B | 109.5 |
N3—C9—C8 | 105.9 (2) | H17A—C17—H17B | 109.5 |
C11—C10—C8 | 115.3 (3) | C16—C17—H17C | 109.5 |
C11—C10—H10A | 108.5 | H17A—C17—H17C | 109.5 |
C8—C10—H10A | 108.5 | H17B—C17—H17C | 109.5 |
C11—C10—H10B | 108.5 | C7—N1—C1 | 120.2 (2) |
C8—C10—H10B | 108.5 | C7—N2—C8 | 112.1 (2) |
H10A—C10—H10B | 107.5 | C7—N2—H2A | 122.5 |
C10—C11—C12 | 112.9 (4) | C8—N2—H2A | 116.7 |
C10—C11—C13 | 110.5 (4) | N2—C8—C10 | 113.9 (3) |
C12—C11—C13 | 109.9 (4) | N2—C8—C9 | 102.5 (2) |
C10—C11—H11 | 107.8 | C10—C8—C9 | 109.7 (2) |
C12—C11—H11 | 107.8 | N2—C8—H8 | 110.2 |
C13—C11—H11 | 107.8 | C10—C8—H8 | 110.2 |
C11—C12—H12A | 109.5 | C9—C8—H8 | 110.2 |
C11—C12—H12B | 109.5 | C9—N3—C7 | 112.8 (2) |
H12A—C12—H12B | 109.5 | C9—N3—C14 | 124.3 (2) |
C11—C12—H12C | 109.5 | C7—N3—C14 | 122.5 (2) |
H12A—C12—H12C | 109.5 | C15—O3—C16 | 117.8 (3) |
H12B—C12—H12C | 109.5 | | |
| | | |
C6—C1—C2—C3 | −0.7 (4) | C11—C10—C8—N2 | −68.4 (4) |
N1—C1—C2—C3 | −175.0 (3) | C11—C10—C8—C9 | 177.5 (3) |
C1—C2—C3—C4 | 0.7 (5) | O1—C9—C8—N2 | 177.5 (3) |
C2—C3—C4—C5 | 0.1 (5) | N3—C9—C8—N2 | −5.4 (3) |
C3—C4—C5—C6 | −1.0 (5) | O1—C9—C8—C10 | −61.2 (4) |
C2—C1—C6—C5 | −0.2 (4) | N3—C9—C8—C10 | 115.9 (3) |
N1—C1—C6—C5 | 174.0 (3) | O1—C9—N3—C7 | −174.2 (3) |
C4—C5—C6—C1 | 1.0 (5) | C8—C9—N3—C7 | 8.6 (3) |
C8—C10—C11—C12 | −62.8 (5) | O1—C9—N3—C14 | −0.6 (5) |
C8—C10—C11—C13 | 173.7 (4) | C8—C9—N3—C14 | −177.7 (2) |
N3—C14—C15—O2 | 12.5 (5) | N1—C7—N3—C9 | 173.8 (3) |
N3—C14—C15—O3 | −168.6 (3) | N2—C7—N3—C9 | −8.3 (3) |
N2—C7—N1—C1 | 8.7 (5) | N1—C7—N3—C14 | 0.1 (4) |
N3—C7—N1—C1 | −174.1 (2) | N2—C7—N3—C14 | 177.9 (2) |
C6—C1—N1—C7 | 63.9 (4) | C15—C14—N3—C9 | −94.3 (3) |
C2—C1—N1—C7 | −122.0 (3) | C15—C14—N3—C7 | 78.7 (3) |
N1—C7—N2—C8 | −178.2 (3) | O2—C15—O3—C16 | 1.9 (5) |
N3—C7—N2—C8 | 4.3 (3) | C14—C15—O3—C16 | −177.1 (3) |
C7—N2—C8—C10 | −117.7 (3) | C17—C16—O3—C15 | 85.4 (5) |
C7—N2—C8—C9 | 0.6 (3) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C5—H5···O2i | 0.93 | 2.47 | 3.257 (4) | 143 |
N2—H2A···O1i | 0.86 | 2.31 | 3.137 (3) | 162 |
Symmetry code: (i) −x+1/2, y−1/2, z. |
Experimental details
Crystal data |
Chemical formula | C17H23N3O3 |
Mr | 317.38 |
Crystal system, space group | Orthorhombic, Pbca |
Temperature (K) | 292 |
a, b, c (Å) | 16.059 (2), 10.6310 (16), 20.690 (3) |
V (Å3) | 3532.2 (9) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.08 |
Crystal size (mm) | 0.20 × 0.20 × 0.10 |
|
Data collection |
Diffractometer | Bruker SMART 4K CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2003) |
Tmin, Tmax | 0.984, 0.992 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 26346, 3097, 2154 |
Rint | 0.101 |
(sin θ/λ)max (Å−1) | 0.595 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.069, 0.195, 1.06 |
No. of reflections | 3097 |
No. of parameters | 211 |
No. of restraints | 1 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.34, −0.18 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C5—H5···O2i | 0.93 | 2.47 | 3.257 (4) | 142.6 |
N2—H2A···O1i | 0.86 | 2.31 | 3.137 (3) | 161.5 |
Symmetry code: (i) −x+1/2, y−1/2, z. |
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