In the title compound, C23H25N3O3, all bond lengths and angles show normal values. The dihedral angles between the rings of the pyrazole and the unsubstituted and tert-butyl-substituted benzene rings are 8.6 (2) and 78.5 (3)°, respectively, while that between the two benzene rings is 76.6 (3)°.
Supporting information
CCDC reference: 640355
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.047
- wR factor = 0.135
- Data-to-parameter ratio = 18.8
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C20
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.800 0.980
Tmin(prime) and Tmax expected: 0.962 0.982
RR(prime) = 0.834
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.83
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 20 Ang.
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.77 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C20 - C21 .. 6.82 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 56.00 A 3
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: APEX2 Software Suite (Bruker, 2005); cell refinement: APEX2 Software Suite; data reduction: APEX2 Software Suite; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
2-{5-[
N-(4-
tert-Butylbenzyl)carbamoyl]-3-phenyl-1
H-pyrazol-1-yl}acetic acid
top
Crystal data top
C23H25N3O3 | Dx = 1.187 Mg m−3 |
Mr = 391.46 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, I41/a | Cell parameters from 7040 reflections |
Hall symbol: -I 4ad | θ = 2.3–24.2° |
a = 23.2759 (2) Å | µ = 0.08 mm−1 |
c = 16.1785 (2) Å | T = 295 K |
V = 8764.99 (15) Å3 | Block, colourless |
Z = 16 | 0.48 × 0.37 × 0.23 mm |
F(000) = 3328 | |
Data collection top
Bruker APEX II CCD area-detector diffractometer | 5017 independent reflections |
Radiation source: fine-focus sealed tube | 3365 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
φ and ω scans | θmax = 27.5°, θmin = 1.5° |
Absorption correction: multi-scan (APEX2 Software Suite; Bruker, 2005) | h = −30→26 |
Tmin = 0.80, Tmax = 0.98 | k = −25→30 |
29541 measured reflections | l = −20→20 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.047 | H-atom parameters constrained |
wR(F2) = 0.136 | w = 1/[σ2(Fo2) + (0.0565P)2 + 3.9441P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
5017 reflections | Δρmax = 0.20 e Å−3 |
267 parameters | Δρmin = −0.13 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00052 (13) |
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 | 0.57132 (9) | 0.45207 (10) | 0.28091 (13) | 0.0717 (6) | |
H1 | 0.5936 | 0.4520 | 0.3286 | 0.086* | |
C2 | 0.52422 (9) | 0.48689 (10) | 0.27489 (11) | 0.0675 (5) | |
H2 | 0.5148 | 0.5111 | 0.3186 | 0.081* | |
C3 | 0.49044 (8) | 0.48665 (8) | 0.20464 (11) | 0.0555 (4) | |
H3 | 0.4587 | 0.5109 | 0.2015 | 0.067* | |
C4 | 0.50318 (7) | 0.45089 (7) | 0.13905 (10) | 0.0446 (4) | |
C5 | 0.55138 (8) | 0.41631 (10) | 0.14546 (13) | 0.0708 (6) | |
H5 | 0.5612 | 0.3921 | 0.1020 | 0.085* | |
C6 | 0.58507 (9) | 0.41754 (11) | 0.21612 (15) | 0.0819 (7) | |
H6 | 0.6176 | 0.3944 | 0.2192 | 0.098* | |
C7 | 0.46496 (6) | 0.44901 (6) | 0.06628 (9) | 0.0412 (4) | |
C8 | 0.41125 (7) | 0.47522 (7) | 0.05703 (9) | 0.0439 (4) | |
H8 | 0.3928 | 0.4990 | 0.0949 | 0.053* | |
C9 | 0.39131 (6) | 0.45881 (6) | −0.01917 (9) | 0.0411 (4) | |
C10 | 0.43330 (7) | 0.39683 (7) | −0.13314 (10) | 0.0476 (4) | |
H10A | 0.4724 | 0.3857 | −0.1462 | 0.057* | |
H10B | 0.4207 | 0.4239 | −0.1750 | 0.057* | |
C11 | 0.39560 (7) | 0.34452 (7) | −0.13632 (11) | 0.0505 (4) | |
C12 | 0.33644 (7) | 0.47111 (7) | −0.06170 (9) | 0.0440 (4) | |
C13 | 0.24560 (7) | 0.52334 (7) | −0.05446 (11) | 0.0524 (4) | |
H13A | 0.2502 | 0.5295 | −0.1134 | 0.063* | |
H13B | 0.2355 | 0.5600 | −0.0298 | 0.063* | |
C14 | 0.19628 (7) | 0.48217 (7) | −0.04130 (10) | 0.0475 (4) | |
C15 | 0.14116 (8) | 0.50024 (9) | −0.05850 (14) | 0.0707 (6) | |
H15 | 0.1350 | 0.5379 | −0.0758 | 0.085* | |
C16 | 0.09480 (9) | 0.46350 (9) | −0.05055 (15) | 0.0778 (6) | |
H16 | 0.0582 | 0.4772 | −0.0624 | 0.093* | |
C17 | 0.10115 (8) | 0.40713 (8) | −0.02550 (12) | 0.0569 (5) | |
C18 | 0.15619 (8) | 0.39042 (8) | −0.00577 (13) | 0.0649 (5) | |
H18 | 0.1623 | 0.3533 | 0.0135 | 0.078* | |
C19 | 0.20273 (8) | 0.42693 (8) | −0.01361 (12) | 0.0600 (5) | |
H19 | 0.2392 | 0.4137 | 0.0002 | 0.072* | |
C20 | 0.05027 (9) | 0.36542 (9) | −0.02292 (14) | 0.0722 (6) | |
C21 | −0.00417 (11) | 0.39569 (13) | 0.0052 (2) | 0.1116 (10) | |
H21A | 0.0027 | 0.4142 | 0.0573 | 0.167* | |
H21B | −0.0345 | 0.3681 | 0.0112 | 0.167* | |
H21C | −0.0150 | 0.4239 | −0.0352 | 0.167* | |
C22 | 0.04223 (14) | 0.34079 (16) | −0.1081 (2) | 0.1332 (13) | |
H22A | 0.0353 | 0.3714 | −0.1466 | 0.200* | |
H22B | 0.0100 | 0.3150 | −0.1080 | 0.200* | |
H22C | 0.0762 | 0.3203 | −0.1241 | 0.200* | |
C23 | 0.06115 (13) | 0.31710 (13) | 0.0392 (2) | 0.1335 (13) | |
H23A | 0.0929 | 0.2941 | 0.0207 | 0.200* | |
H23B | 0.0274 | 0.2935 | 0.0436 | 0.200* | |
H23C | 0.0700 | 0.3333 | 0.0922 | 0.200* | |
N1 | 0.47765 (5) | 0.41840 (5) | −0.00148 (8) | 0.0429 (3) | |
N2 | 0.43254 (5) | 0.42502 (5) | −0.05312 (8) | 0.0414 (3) | |
N3 | 0.30037 (6) | 0.50499 (6) | −0.02066 (9) | 0.0509 (4) | |
H3A | 0.3099 | 0.5165 | 0.0280 | 0.061* | |
O1 | 0.39529 (7) | 0.32381 (6) | −0.21188 (8) | 0.0822 (5) | |
H1A | 0.3752 | 0.2949 | −0.2135 | 0.123* | |
O2 | 0.36976 (6) | 0.32464 (6) | −0.07940 (8) | 0.0716 (4) | |
O3 | 0.32525 (5) | 0.45049 (5) | −0.12998 (7) | 0.0595 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0603 (12) | 0.0991 (16) | 0.0559 (12) | −0.0177 (12) | −0.0171 (9) | 0.0082 (11) |
C2 | 0.0647 (12) | 0.0893 (15) | 0.0485 (10) | −0.0149 (11) | −0.0046 (9) | −0.0090 (10) |
C3 | 0.0514 (10) | 0.0644 (11) | 0.0507 (10) | −0.0043 (8) | −0.0033 (8) | −0.0064 (8) |
C4 | 0.0408 (8) | 0.0464 (9) | 0.0466 (9) | −0.0065 (7) | −0.0029 (7) | 0.0010 (7) |
C5 | 0.0621 (12) | 0.0822 (14) | 0.0681 (13) | 0.0168 (11) | −0.0168 (10) | −0.0151 (11) |
C6 | 0.0640 (13) | 0.0957 (17) | 0.0861 (16) | 0.0141 (12) | −0.0259 (11) | −0.0015 (13) |
C7 | 0.0405 (8) | 0.0407 (8) | 0.0423 (8) | −0.0057 (6) | 0.0009 (6) | −0.0025 (6) |
C8 | 0.0443 (9) | 0.0456 (8) | 0.0418 (8) | 0.0020 (7) | −0.0010 (7) | −0.0078 (7) |
C9 | 0.0416 (8) | 0.0401 (8) | 0.0415 (8) | −0.0022 (6) | 0.0009 (6) | −0.0052 (6) |
C10 | 0.0458 (9) | 0.0535 (10) | 0.0435 (9) | −0.0046 (7) | 0.0044 (7) | −0.0116 (7) |
C11 | 0.0544 (10) | 0.0496 (10) | 0.0473 (10) | −0.0029 (8) | −0.0025 (8) | −0.0090 (8) |
C12 | 0.0461 (9) | 0.0439 (8) | 0.0419 (8) | −0.0016 (7) | −0.0048 (7) | −0.0063 (7) |
C13 | 0.0496 (9) | 0.0501 (9) | 0.0576 (10) | 0.0091 (8) | −0.0073 (8) | −0.0059 (8) |
C14 | 0.0471 (9) | 0.0498 (9) | 0.0455 (9) | 0.0076 (7) | −0.0042 (7) | −0.0062 (7) |
C15 | 0.0562 (11) | 0.0551 (11) | 0.1009 (16) | 0.0074 (9) | −0.0167 (11) | 0.0153 (11) |
C16 | 0.0471 (11) | 0.0721 (14) | 0.1141 (18) | 0.0064 (10) | −0.0184 (11) | 0.0165 (12) |
C17 | 0.0529 (10) | 0.0575 (11) | 0.0604 (11) | 0.0016 (8) | 0.0020 (8) | −0.0030 (8) |
C18 | 0.0611 (12) | 0.0492 (10) | 0.0842 (14) | 0.0098 (9) | 0.0059 (10) | 0.0074 (9) |
C19 | 0.0479 (10) | 0.0565 (11) | 0.0757 (13) | 0.0140 (8) | −0.0013 (9) | 0.0035 (9) |
C20 | 0.0596 (12) | 0.0699 (13) | 0.0870 (15) | −0.0074 (10) | 0.0040 (11) | −0.0026 (11) |
C21 | 0.0689 (15) | 0.113 (2) | 0.153 (3) | −0.0150 (15) | 0.0232 (16) | −0.0058 (19) |
C22 | 0.118 (2) | 0.157 (3) | 0.125 (3) | −0.064 (2) | 0.0124 (19) | −0.052 (2) |
C23 | 0.103 (2) | 0.104 (2) | 0.194 (4) | −0.0355 (18) | −0.010 (2) | 0.059 (2) |
N1 | 0.0369 (7) | 0.0458 (7) | 0.0459 (7) | −0.0044 (5) | 0.0003 (5) | −0.0048 (6) |
N2 | 0.0388 (7) | 0.0443 (7) | 0.0409 (7) | −0.0043 (6) | 0.0003 (5) | −0.0080 (5) |
N3 | 0.0463 (8) | 0.0582 (9) | 0.0482 (8) | 0.0081 (6) | −0.0090 (6) | −0.0155 (6) |
O1 | 0.1122 (12) | 0.0807 (10) | 0.0539 (8) | −0.0426 (9) | 0.0077 (7) | −0.0236 (7) |
O2 | 0.0952 (10) | 0.0618 (8) | 0.0577 (8) | −0.0282 (7) | 0.0091 (7) | −0.0070 (6) |
O3 | 0.0597 (7) | 0.0710 (8) | 0.0479 (7) | 0.0111 (6) | −0.0138 (5) | −0.0189 (6) |
Geometric parameters (Å, º) top
C1—C6 | 1.359 (3) | C13—H13A | 0.9700 |
C1—C2 | 1.367 (3) | C13—H13B | 0.9700 |
C1—H1 | 0.9300 | C14—C19 | 1.370 (2) |
C2—C3 | 1.382 (2) | C14—C15 | 1.379 (2) |
C2—H2 | 0.9300 | C15—C16 | 1.383 (3) |
C3—C4 | 1.381 (2) | C15—H15 | 0.9300 |
C3—H3 | 0.9300 | C16—C17 | 1.381 (3) |
C4—C5 | 1.385 (2) | C16—H16 | 0.9300 |
C4—C7 | 1.476 (2) | C17—C18 | 1.376 (3) |
C5—C6 | 1.386 (3) | C17—C20 | 1.532 (3) |
C5—H5 | 0.9300 | C18—C19 | 1.383 (3) |
C6—H6 | 0.9300 | C18—H18 | 0.9300 |
C7—N1 | 1.3404 (19) | C19—H19 | 0.9300 |
C7—C8 | 1.399 (2) | C20—C22 | 1.504 (4) |
C8—C9 | 1.372 (2) | C20—C21 | 1.520 (3) |
C8—H8 | 0.9300 | C20—C23 | 1.529 (4) |
C9—N2 | 1.3568 (19) | C21—H21A | 0.9600 |
C9—C12 | 1.479 (2) | C21—H21B | 0.9600 |
C10—N2 | 1.4514 (19) | C21—H21C | 0.9600 |
C10—C11 | 1.502 (2) | C22—H22A | 0.9600 |
C10—H10A | 0.9700 | C22—H22B | 0.9600 |
C10—H10B | 0.9700 | C22—H22C | 0.9600 |
C11—O2 | 1.193 (2) | C23—H23A | 0.9600 |
C11—O1 | 1.314 (2) | C23—H23B | 0.9600 |
C12—O3 | 1.2322 (18) | C23—H23C | 0.9600 |
C12—N3 | 1.330 (2) | N1—N2 | 1.3508 (17) |
C13—N3 | 1.451 (2) | N3—H3A | 0.8600 |
C13—C14 | 1.510 (2) | O1—H1A | 0.8200 |
| | | |
C6—C1—C2 | 118.98 (18) | C14—C15—C16 | 121.24 (18) |
C6—C1—H1 | 120.5 | C14—C15—H15 | 119.4 |
C2—C1—H1 | 120.5 | C16—C15—H15 | 119.4 |
C1—C2—C3 | 120.84 (19) | C17—C16—C15 | 122.10 (18) |
C1—C2—H2 | 119.6 | C17—C16—H16 | 119.0 |
C3—C2—H2 | 119.6 | C15—C16—H16 | 119.0 |
C4—C3—C2 | 120.81 (18) | C18—C17—C16 | 115.85 (17) |
C4—C3—H3 | 119.6 | C18—C17—C20 | 122.29 (17) |
C2—C3—H3 | 119.6 | C16—C17—C20 | 121.82 (17) |
C3—C4—C5 | 117.82 (16) | C17—C18—C19 | 122.30 (17) |
C3—C4—C7 | 120.09 (15) | C17—C18—H18 | 118.9 |
C5—C4—C7 | 122.06 (15) | C19—C18—H18 | 118.9 |
C4—C5—C6 | 120.53 (19) | C14—C19—C18 | 121.40 (17) |
C4—C5—H5 | 119.7 | C14—C19—H19 | 119.3 |
C6—C5—H5 | 119.7 | C18—C19—H19 | 119.3 |
C1—C6—C5 | 121.0 (2) | C22—C20—C21 | 110.3 (2) |
C1—C6—H6 | 119.5 | C22—C20—C23 | 110.0 (3) |
C5—C6—H6 | 119.5 | C21—C20—C23 | 106.4 (2) |
N1—C7—C8 | 109.95 (13) | C22—C20—C17 | 108.22 (19) |
N1—C7—C4 | 122.36 (14) | C21—C20—C17 | 111.03 (19) |
C8—C7—C4 | 127.65 (14) | C23—C20—C17 | 110.85 (19) |
C9—C8—C7 | 106.09 (13) | C20—C21—H21A | 109.5 |
C9—C8—H8 | 127.0 | C20—C21—H21B | 109.5 |
C7—C8—H8 | 127.0 | H21A—C21—H21B | 109.5 |
N2—C9—C8 | 106.62 (13) | C20—C21—H21C | 109.5 |
N2—C9—C12 | 122.33 (13) | H21A—C21—H21C | 109.5 |
C8—C9—C12 | 131.04 (14) | H21B—C21—H21C | 109.5 |
N2—C10—C11 | 112.95 (13) | C20—C22—H22A | 109.5 |
N2—C10—H10A | 109.0 | C20—C22—H22B | 109.5 |
C11—C10—H10A | 109.0 | H22A—C22—H22B | 109.5 |
N2—C10—H10B | 109.0 | C20—C22—H22C | 109.5 |
C11—C10—H10B | 109.0 | H22A—C22—H22C | 109.5 |
H10A—C10—H10B | 107.8 | H22B—C22—H22C | 109.5 |
O2—C11—O1 | 124.95 (16) | C20—C23—H23A | 109.5 |
O2—C11—C10 | 125.63 (15) | C20—C23—H23B | 109.5 |
O1—C11—C10 | 109.42 (15) | H23A—C23—H23B | 109.5 |
O3—C12—N3 | 123.05 (15) | C20—C23—H23C | 109.5 |
O3—C12—C9 | 121.61 (14) | H23A—C23—H23C | 109.5 |
N3—C12—C9 | 115.33 (13) | H23B—C23—H23C | 109.5 |
N3—C13—C14 | 115.33 (14) | C7—N1—N2 | 105.90 (12) |
N3—C13—H13A | 108.4 | N1—N2—C9 | 111.44 (12) |
C14—C13—H13A | 108.4 | N1—N2—C10 | 119.39 (12) |
N3—C13—H13B | 108.4 | C9—N2—C10 | 129.17 (13) |
C14—C13—H13B | 108.4 | C12—N3—C13 | 122.75 (14) |
H13A—C13—H13B | 107.5 | C12—N3—H3A | 118.6 |
C19—C14—C15 | 117.03 (17) | C13—N3—H3A | 118.6 |
C19—C14—C13 | 123.93 (15) | C11—O1—H1A | 109.5 |
C15—C14—C13 | 119.04 (15) | | |
| | | |
C6—C1—C2—C3 | 0.9 (3) | C15—C16—C17—C18 | 2.5 (3) |
C1—C2—C3—C4 | 0.5 (3) | C15—C16—C17—C20 | −175.4 (2) |
C2—C3—C4—C5 | −1.3 (3) | C16—C17—C18—C19 | −2.5 (3) |
C2—C3—C4—C7 | 176.86 (16) | C20—C17—C18—C19 | 175.39 (19) |
C3—C4—C5—C6 | 0.6 (3) | C15—C14—C19—C18 | 2.0 (3) |
C7—C4—C5—C6 | −177.44 (19) | C13—C14—C19—C18 | −177.44 (18) |
C2—C1—C6—C5 | −1.5 (4) | C17—C18—C19—C14 | 0.3 (3) |
C4—C5—C6—C1 | 0.7 (4) | C18—C17—C20—C22 | −93.8 (3) |
C3—C4—C7—N1 | 174.81 (15) | C16—C17—C20—C22 | 83.9 (3) |
C5—C4—C7—N1 | −7.1 (2) | C18—C17—C20—C21 | 145.0 (2) |
C3—C4—C7—C8 | −7.8 (2) | C16—C17—C20—C21 | −37.3 (3) |
C5—C4—C7—C8 | 170.21 (18) | C18—C17—C20—C23 | 26.9 (3) |
N1—C7—C8—C9 | 0.60 (18) | C16—C17—C20—C23 | −155.3 (2) |
C4—C7—C8—C9 | −177.02 (15) | C8—C7—N1—N2 | −0.07 (16) |
C7—C8—C9—N2 | −0.88 (17) | C4—C7—N1—N2 | 177.71 (13) |
C7—C8—C9—C12 | 177.53 (16) | C7—N1—N2—C9 | −0.52 (16) |
N2—C10—C11—O2 | −4.4 (3) | C7—N1—N2—C10 | 179.84 (13) |
N2—C10—C11—O1 | 175.55 (15) | C8—C9—N2—N1 | 0.90 (17) |
N2—C9—C12—O3 | 0.9 (2) | C12—C9—N2—N1 | −177.69 (13) |
C8—C9—C12—O3 | −177.26 (17) | C8—C9—N2—C10 | −179.51 (15) |
N2—C9—C12—N3 | −179.91 (14) | C12—C9—N2—C10 | 1.9 (2) |
C8—C9—C12—N3 | 1.9 (3) | C11—C10—N2—N1 | 103.82 (16) |
N3—C13—C14—C19 | −11.6 (2) | C11—C10—N2—C9 | −75.7 (2) |
N3—C13—C14—C15 | 168.96 (16) | O3—C12—N3—C13 | −3.4 (3) |
C19—C14—C15—C16 | −2.0 (3) | C9—C12—N3—C13 | 177.51 (14) |
C13—C14—C15—C16 | 177.5 (2) | C14—C13—N3—C12 | 85.7 (2) |
C14—C15—C16—C17 | −0.3 (4) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O3i | 0.86 | 2.04 | 2.8027 (17) | 148 |
O1—H1A···N1ii | 0.82 | 1.95 | 2.7493 (18) | 165 |
Symmetry codes: (i) −y+3/4, x+1/4, z+1/4; (ii) −y+3/4, x−1/4, −z−1/4. |