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organic compounds
4-Methoxybenzoylhydrazine condenses with benzoylacetone to form the title compound, C28H24N2O4, a pyrrole that is substituted at all five positions of the five-membered ring. The –N—C(O)—C fragment of the benzoylamide unit is twisted by 80.0 (1)° with respect to the pyrrole ring; two molecules are linked across a centre of inversion by a pair of amide–carbonyl hydrogen bonds [NO = 2.876 (3) Å].
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021956/bt6513sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021956/bt6513Isup2.hkl |
CCDC reference: 252985
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.004 Å
- R factor = 0.062
- wR factor = 0.167
- Data-to-parameter ratio = 15.6
checkCIF/PLATON results
No syntax errors found
Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.405 0.983 Tmin' and Tmax expected: 0.971 0.983 RR' = 0.417 Please check that your absorption correction is appropriate.
Author Response: The ratio is given by the ABSCOR program. |
PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.42
Author Response: The ratio is given by the ABSCOR program. |
Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
3,4-Dibenzoyl-2,5-dimethylpyrrole-N-(4-methoxy)benzamide top
Crystal data top
C28H24N2O4 | F(000) = 1904 |
Mr = 452.49 | Dx = 1.250 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 28613 reflections |
a = 16.603 (3) Å | θ = 3.4–27.5° |
b = 16.565 (3) Å | µ = 0.08 mm−1 |
c = 17.483 (4) Å | T = 295 K |
V = 4808 (2) Å3 | Prism, yellow |
Z = 8 | 0.35 × 0.22 × 0.20 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4844 independent reflections |
Radiation source: fine-focus sealed tube | 2726 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.097 |
ω scan | θmax = 26.3°, θmin = 3.4° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −20→20 |
Tmin = 0.405, Tmax = 0.983 | k = −20→19 |
29843 measured reflections | l = −21→21 |
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)] = 0.062 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.167 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0684P)2 + 1.5206P] where P = (Fo2 + 2Fc2)/3 |
4844 reflections | (Δ/σ)max = 0.001 |
310 parameters | Δρmax = 0.16 e Å−3 |
0 restraints | Δρmin = −0.16 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
O1 | 0.48246 (12) | 0.24197 (12) | 0.69624 (12) | 0.0707 (6) | |
O2 | 0.52330 (12) | 0.57289 (12) | 0.67350 (10) | 0.0590 (5) | |
O3 | 0.71888 (13) | 0.35576 (14) | 0.48230 (11) | 0.0757 (6) | |
O4 | 0.78354 (13) | 0.32307 (13) | 0.12741 (11) | 0.0726 (6) | |
N1 | 0.56442 (13) | 0.38707 (14) | 0.51404 (12) | 0.0533 (6) | |
N2 | 0.59166 (14) | 0.37654 (15) | 0.43988 (12) | 0.0586 (6) | |
H2 | 0.5592 | 0.3809 | 0.4017 | 0.070* | |
C1 | 0.52762 (16) | 0.32735 (16) | 0.55605 (15) | 0.0526 (7) | |
C2 | 0.51223 (16) | 0.35948 (16) | 0.62705 (14) | 0.0489 (6) | |
C3 | 0.54134 (15) | 0.44159 (16) | 0.62664 (14) | 0.0476 (6) | |
C4 | 0.57488 (16) | 0.45669 (16) | 0.55621 (15) | 0.0501 (6) | |
C5 | 0.5042 (2) | 0.24865 (19) | 0.52046 (19) | 0.0771 (9) | |
H5a | 0.4796 | 0.2147 | 0.5584 | 0.116* | |
H5b | 0.5512 | 0.2225 | 0.5004 | 0.116* | |
H5c | 0.4665 | 0.2583 | 0.4798 | 0.116* | |
C6 | 0.47054 (16) | 0.31493 (17) | 0.68873 (15) | 0.0523 (7) | |
C7 | 0.54042 (15) | 0.50217 (17) | 0.68825 (14) | 0.0486 (6) | |
C8 | 0.62012 (17) | 0.52680 (18) | 0.52497 (15) | 0.0607 (8) | |
H8a | 0.6252 | 0.5675 | 0.5638 | 0.091* | |
H8b | 0.5917 | 0.5486 | 0.4819 | 0.091* | |
H8c | 0.6727 | 0.5096 | 0.5091 | 0.091* | |
C9 | 0.41469 (16) | 0.35788 (16) | 0.74086 (15) | 0.0522 (7) | |
C10 | 0.40600 (19) | 0.3310 (2) | 0.81563 (17) | 0.0679 (8) | |
H10 | 0.4356 | 0.2867 | 0.8323 | 0.081* | |
C11 | 0.3543 (2) | 0.3688 (2) | 0.8652 (2) | 0.0853 (11) | |
H11 | 0.3503 | 0.3515 | 0.9157 | 0.102* | |
C12 | 0.3085 (2) | 0.4323 (2) | 0.8399 (2) | 0.0891 (11) | |
H12 | 0.2730 | 0.4576 | 0.8733 | 0.107* | |
C13 | 0.3145 (2) | 0.4591 (2) | 0.7656 (2) | 0.0779 (9) | |
H13 | 0.2826 | 0.5016 | 0.7486 | 0.093* | |
C14 | 0.36819 (17) | 0.42222 (17) | 0.71636 (17) | 0.0597 (7) | |
H14 | 0.3731 | 0.4408 | 0.6664 | 0.072* | |
C15 | 0.56186 (16) | 0.47958 (17) | 0.76792 (14) | 0.0507 (6) | |
C16 | 0.61144 (18) | 0.41457 (18) | 0.78384 (17) | 0.0631 (8) | |
H16 | 0.6299 | 0.3817 | 0.7445 | 0.076* | |
C17 | 0.6334 (2) | 0.3988 (2) | 0.8591 (2) | 0.0871 (11) | |
H17 | 0.6672 | 0.3556 | 0.8702 | 0.105* | |
C18 | 0.6051 (3) | 0.4472 (3) | 0.9170 (2) | 0.0936 (12) | |
H18 | 0.6196 | 0.4364 | 0.9673 | 0.112* | |
C19 | 0.5557 (2) | 0.5111 (2) | 0.90110 (17) | 0.0846 (10) | |
H19 | 0.5364 | 0.5431 | 0.9408 | 0.102* | |
C20 | 0.53434 (19) | 0.52834 (19) | 0.82733 (15) | 0.0647 (8) | |
H20 | 0.5016 | 0.5725 | 0.8169 | 0.078* | |
C21 | 0.67229 (18) | 0.35875 (17) | 0.42841 (16) | 0.0552 (7) | |
C22 | 0.69639 (16) | 0.34520 (16) | 0.34812 (15) | 0.0510 (7) | |
C23 | 0.64345 (17) | 0.32693 (16) | 0.28966 (15) | 0.0560 (7) | |
H23 | 0.5889 | 0.3209 | 0.3005 | 0.067* | |
C24 | 0.67015 (18) | 0.31753 (17) | 0.21536 (15) | 0.0582 (7) | |
H24 | 0.6340 | 0.3050 | 0.1765 | 0.070* | |
C25 | 0.75159 (17) | 0.32702 (16) | 0.19920 (15) | 0.0551 (7) | |
C26 | 0.80584 (18) | 0.34259 (17) | 0.25764 (16) | 0.0600 (7) | |
H26 | 0.8605 | 0.3472 | 0.2469 | 0.072* | |
C27 | 0.77874 (17) | 0.35112 (17) | 0.33097 (16) | 0.0579 (7) | |
H27 | 0.8154 | 0.3610 | 0.3701 | 0.070* | |
C28 | 0.7298 (2) | 0.3106 (3) | 0.06578 (18) | 0.1022 (13) | |
H28a | 0.7027 | 0.2599 | 0.0722 | 0.153* | |
H28b | 0.7593 | 0.3102 | 0.0186 | 0.153* | |
H28c | 0.6908 | 0.3534 | 0.0647 | 0.153* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0750 (14) | 0.0533 (13) | 0.0837 (15) | 0.0084 (10) | 0.0147 (11) | 0.0136 (11) |
O2 | 0.0688 (13) | 0.0543 (12) | 0.0538 (11) | 0.0036 (10) | −0.0097 (9) | 0.0012 (9) |
O3 | 0.0683 (14) | 0.1080 (18) | 0.0507 (12) | 0.0124 (12) | −0.0099 (10) | 0.0060 (11) |
O4 | 0.0798 (15) | 0.0841 (15) | 0.0540 (12) | −0.0052 (12) | 0.0115 (11) | −0.0041 (11) |
N1 | 0.0585 (14) | 0.0621 (14) | 0.0391 (12) | −0.0021 (12) | 0.0015 (10) | 0.0007 (11) |
N2 | 0.0553 (14) | 0.0828 (17) | 0.0378 (12) | 0.0073 (13) | −0.0005 (10) | −0.0013 (11) |
C1 | 0.0544 (16) | 0.0532 (16) | 0.0503 (15) | −0.0039 (13) | −0.0003 (13) | 0.0014 (13) |
C2 | 0.0501 (16) | 0.0535 (16) | 0.0431 (14) | −0.0007 (12) | 0.0015 (12) | 0.0035 (12) |
C3 | 0.0508 (15) | 0.0521 (16) | 0.0400 (14) | −0.0025 (12) | −0.0012 (11) | 0.0024 (12) |
C4 | 0.0536 (16) | 0.0530 (16) | 0.0436 (14) | −0.0049 (13) | −0.0044 (12) | 0.0023 (12) |
C5 | 0.091 (2) | 0.064 (2) | 0.076 (2) | −0.0110 (18) | 0.0031 (18) | −0.0137 (17) |
C6 | 0.0501 (16) | 0.0532 (17) | 0.0537 (16) | −0.0015 (13) | −0.0030 (13) | 0.0060 (13) |
C7 | 0.0471 (15) | 0.0562 (17) | 0.0424 (14) | −0.0041 (13) | 0.0000 (11) | 0.0041 (12) |
C8 | 0.0639 (18) | 0.0660 (19) | 0.0522 (16) | −0.0082 (15) | −0.0005 (14) | 0.0081 (14) |
C9 | 0.0501 (16) | 0.0544 (16) | 0.0522 (16) | −0.0061 (13) | 0.0025 (13) | 0.0035 (13) |
C10 | 0.073 (2) | 0.073 (2) | 0.0585 (18) | −0.0030 (17) | 0.0093 (16) | 0.0093 (16) |
C11 | 0.101 (3) | 0.092 (3) | 0.063 (2) | −0.002 (2) | 0.023 (2) | 0.0033 (19) |
C12 | 0.084 (3) | 0.091 (3) | 0.093 (3) | −0.004 (2) | 0.036 (2) | −0.017 (2) |
C13 | 0.061 (2) | 0.072 (2) | 0.100 (3) | 0.0034 (17) | 0.0145 (19) | −0.0017 (19) |
C14 | 0.0544 (17) | 0.0590 (17) | 0.0655 (18) | −0.0022 (14) | 0.0066 (14) | 0.0068 (15) |
C15 | 0.0502 (15) | 0.0580 (16) | 0.0437 (14) | −0.0061 (13) | −0.0014 (12) | 0.0048 (13) |
C16 | 0.0631 (19) | 0.0652 (19) | 0.0610 (18) | −0.0007 (15) | −0.0088 (15) | 0.0053 (15) |
C17 | 0.101 (3) | 0.088 (2) | 0.073 (2) | 0.007 (2) | −0.022 (2) | 0.024 (2) |
C18 | 0.126 (3) | 0.103 (3) | 0.052 (2) | −0.011 (3) | −0.018 (2) | 0.017 (2) |
C19 | 0.120 (3) | 0.087 (3) | 0.0467 (18) | −0.009 (2) | 0.0027 (18) | 0.0020 (17) |
C20 | 0.079 (2) | 0.0640 (19) | 0.0511 (17) | −0.0061 (16) | 0.0036 (15) | 0.0021 (15) |
C21 | 0.0575 (17) | 0.0585 (17) | 0.0497 (16) | 0.0014 (14) | 0.0000 (14) | 0.0049 (13) |
C22 | 0.0513 (16) | 0.0543 (16) | 0.0473 (15) | 0.0026 (13) | 0.0000 (12) | 0.0015 (12) |
C23 | 0.0516 (16) | 0.0605 (17) | 0.0560 (17) | −0.0035 (13) | 0.0024 (13) | −0.0028 (14) |
C24 | 0.0616 (18) | 0.0635 (18) | 0.0494 (16) | −0.0049 (15) | −0.0023 (13) | −0.0041 (14) |
C25 | 0.0599 (18) | 0.0541 (16) | 0.0514 (16) | −0.0010 (14) | 0.0092 (14) | −0.0005 (13) |
C26 | 0.0531 (17) | 0.0652 (18) | 0.0617 (19) | 0.0030 (14) | 0.0061 (14) | 0.0015 (15) |
C27 | 0.0516 (17) | 0.0674 (19) | 0.0547 (17) | 0.0038 (14) | −0.0053 (13) | 0.0009 (14) |
C28 | 0.116 (3) | 0.139 (4) | 0.0524 (19) | −0.024 (3) | 0.002 (2) | −0.020 (2) |
Geometric parameters (Å, º) top
O1—C6 | 1.232 (3) | C22—C23 | 1.382 (4) |
O2—C7 | 1.233 (3) | C22—C27 | 1.403 (4) |
O3—C21 | 1.220 (3) | C23—C24 | 1.381 (4) |
O4—C25 | 1.364 (3) | C24—C25 | 1.390 (4) |
O4—C28 | 1.414 (4) | C25—C26 | 1.386 (4) |
N1—N2 | 1.384 (3) | C26—C27 | 1.366 (4) |
N1—C1 | 1.375 (3) | N2—H2 | 0.8600 |
N1—C4 | 1.380 (3) | C5—H5a | 0.9600 |
N2—C21 | 1.385 (3) | C5—H5b | 0.9600 |
C1—C2 | 1.375 (4) | C5—H5c | 0.9600 |
C1—C5 | 1.496 (4) | C8—H8a | 0.9600 |
C2—C3 | 1.443 (4) | C8—H8b | 0.9600 |
C2—C6 | 1.479 (4) | C8—H8c | 0.9600 |
C3—C4 | 1.374 (3) | C10—H10 | 0.9300 |
C3—C7 | 1.472 (4) | C11—H11 | 0.9300 |
C4—C8 | 1.487 (4) | C12—H12 | 0.9300 |
C6—C9 | 1.482 (4) | C13—H13 | 0.9300 |
C7—C15 | 1.486 (3) | C14—H14 | 0.9300 |
C9—C10 | 1.389 (4) | C16—H16 | 0.9300 |
C9—C14 | 1.384 (4) | C17—H17 | 0.9300 |
C10—C11 | 1.372 (4) | C18—H18 | 0.9300 |
C11—C12 | 1.372 (5) | C19—H19 | 0.9300 |
C12—C13 | 1.376 (5) | C20—H20 | 0.9300 |
C13—C14 | 1.382 (4) | C23—H23 | 0.9300 |
C15—C16 | 1.384 (4) | C24—H24 | 0.9300 |
C15—C20 | 1.393 (4) | C26—H26 | 0.9300 |
C16—C17 | 1.390 (4) | C27—H27 | 0.9300 |
C17—C18 | 1.374 (5) | C28—H28a | 0.9600 |
C18—C19 | 1.367 (5) | C28—H28b | 0.9600 |
C19—C20 | 1.368 (4) | C28—H28c | 0.9600 |
C21—C22 | 1.477 (4) | ||
C25—O4—C28 | 117.5 (2) | O4—C25—C26 | 115.7 (3) |
N2—N1—C1 | 123.7 (2) | O4—C25—C24 | 124.0 (3) |
N2—N1—C4 | 124.4 (2) | N1—N2—H2 | 120.7 |
C1—N1—C4 | 111.8 (2) | C21—N2—H2 | 120.7 |
N1—N2—C21 | 118.6 (2) | C1—C5—H5a | 109.5 |
N1—C1—C2 | 106.6 (2) | C1—C5—H5b | 109.5 |
N1—C1—C5 | 121.4 (2) | H5a—C5—H5b | 109.5 |
C2—C1—C5 | 131.6 (3) | C1—C5—H5c | 109.5 |
C1—C2—C3 | 107.3 (2) | H5a—C5—H5c | 109.5 |
C1—C2—C6 | 123.5 (2) | H5b—C5—H5c | 109.5 |
C3—C2—C6 | 129.1 (2) | C4—C8—H8a | 109.5 |
C2—C3—C4 | 108.2 (2) | C4—C8—H8b | 109.5 |
C2—C3—C7 | 129.4 (2) | H8a—C8—H8b | 109.5 |
C4—C3—C7 | 122.4 (2) | C4—C8—H8c | 109.5 |
N1—C4—C3 | 106.0 (2) | H8a—C8—H8c | 109.5 |
N1—C4—C8 | 121.3 (2) | H8b—C8—H8c | 109.5 |
C3—C4—C8 | 132.5 (2) | C11—C10—H10 | 119.5 |
O1—C6—C2 | 119.5 (3) | C9—C10—H10 | 119.5 |
O1—C6—C9 | 120.4 (2) | C10—C11—H11 | 120.2 |
C2—C6—C9 | 120.1 (2) | C12—C11—H11 | 120.2 |
O2—C7—C3 | 119.8 (2) | C11—C12—H12 | 119.6 |
O2—C7—C15 | 119.4 (2) | C13—C12—H12 | 119.6 |
C3—C7—C15 | 120.8 (2) | C12—C13—H13 | 120.3 |
C6—C9—C10 | 119.3 (3) | C14—C13—H13 | 120.3 |
C6—C9—C14 | 121.9 (2) | C13—C14—H14 | 119.7 |
C14—C9—C10 | 118.7 (3) | C9—C14—H14 | 119.7 |
C11—C10—C9 | 120.9 (3) | C15—C16—H16 | 120.2 |
C10—C11—C12 | 119.5 (3) | C17—C16—H16 | 120.2 |
C11—C12—C13 | 120.8 (3) | C18—C17—H17 | 120.1 |
C12—C13—C14 | 119.5 (3) | C16—C17—H17 | 120.1 |
C13—C14—C9 | 120.5 (3) | C19—C18—H18 | 119.8 |
C7—C15—C16 | 121.8 (3) | C17—C18—H18 | 119.8 |
C7—C15—C20 | 118.3 (3) | C18—C19—H19 | 119.7 |
C16—C15—C20 | 119.8 (3) | C20—C19—H19 | 119.7 |
C15—C16—C17 | 119.5 (3) | C19—C20—H20 | 120.1 |
C18—C17—C16 | 119.9 (3) | C15—C20—H20 | 120.1 |
C19—C18—C17 | 120.5 (3) | C24—C23—H23 | 119.5 |
C18—C19—C20 | 120.6 (3) | C22—C23—H23 | 119.5 |
C19—C20—C15 | 119.8 (3) | C23—C24—H24 | 120.3 |
O3—C21—N2 | 120.6 (3) | C25—C24—H24 | 120.3 |
O3—C21—C22 | 123.8 (3) | C27—C26—H26 | 120.1 |
N2—C21—C22 | 115.6 (2) | C25—C26—H26 | 120.1 |
C21—C22—C23 | 124.3 (3) | C26—C27—H27 | 119.5 |
C21—C22—C27 | 117.2 (2) | C22—C27—H27 | 119.5 |
C23—C22—C27 | 118.5 (3) | O4—C28—H28a | 109.5 |
C24—C23—C22 | 121.1 (3) | O4—C28—H28b | 109.5 |
C23—C24—C25 | 119.4 (3) | H28a—C28—H28b | 109.5 |
C26—C25—C24 | 120.2 (3) | O4—C28—H28c | 109.5 |
C27—C26—C25 | 119.8 (3) | H28a—C28—H28c | 109.5 |
C26—C27—C22 | 120.9 (3) | H28b—C28—H28c | 109.5 |
C1—N1—N2—C21 | −96.9 (3) | C9—C10—C11—C12 | 2.3 (5) |
C4—N1—N2—C21 | 79.1 (3) | C10—C11—C12—C13 | −0.7 (6) |
C4—N1—C1—C2 | 1.2 (3) | C11—C12—C13—C14 | −1.0 (5) |
N2—N1—C1—C2 | 177.7 (2) | C12—C13—C14—C9 | 1.2 (5) |
C4—N1—C1—C5 | 175.1 (3) | C10—C9—C14—C13 | 0.3 (4) |
N2—N1—C1—C5 | −8.4 (4) | C6—C9—C14—C13 | 177.6 (3) |
N1—C1—C2—C3 | −0.1 (3) | O2—C7—C15—C16 | −153.1 (3) |
C5—C1—C2—C3 | −173.1 (3) | C3—C7—C15—C16 | 25.4 (4) |
N1—C1—C2—C6 | 178.1 (2) | O2—C7—C15—C20 | 23.5 (4) |
C5—C1—C2—C6 | 5.0 (5) | C3—C7—C15—C20 | −158.0 (3) |
C1—C2—C3—C4 | −1.1 (3) | C20—C15—C16—C17 | −0.2 (4) |
C6—C2—C3—C4 | −179.1 (3) | C7—C15—C16—C17 | 176.3 (3) |
C1—C2—C3—C7 | −179.3 (3) | C15—C16—C17—C18 | 0.7 (5) |
C6—C2—C3—C7 | 2.7 (5) | C16—C17—C18—C19 | −0.3 (6) |
C2—C3—C4—N1 | 1.8 (3) | C17—C18—C19—C20 | −0.7 (6) |
C7—C3—C4—N1 | −179.8 (2) | C18—C19—C20—C15 | 1.2 (5) |
C2—C3—C4—C8 | −173.8 (3) | C16—C15—C20—C19 | −0.8 (4) |
C7—C3—C4—C8 | 4.6 (5) | C7—C15—C20—C19 | −177.4 (3) |
C1—N1—C4—C3 | −1.9 (3) | N1—N2—C21—O3 | −3.0 (4) |
N2—N1—C4—C3 | −178.4 (2) | N1—N2—C21—C22 | 177.7 (2) |
C1—N1—C4—C8 | 174.3 (2) | O3—C21—C22—C23 | 161.8 (3) |
N2—N1—C4—C8 | −2.2 (4) | N2—C21—C22—C23 | −18.9 (4) |
C1—C2—C6—O1 | 36.2 (4) | O3—C21—C22—C27 | −17.9 (4) |
C3—C2—C6—O1 | −146.1 (3) | N2—C21—C22—C27 | 161.4 (2) |
C1—C2—C6—C9 | −143.6 (3) | C27—C22—C23—C24 | −2.3 (4) |
C3—C2—C6—C9 | 34.1 (4) | C21—C22—C23—C24 | 178.0 (3) |
C4—C3—C7—O2 | 43.3 (4) | C22—C23—C24—C25 | −0.3 (4) |
C2—C3—C7—O2 | −138.7 (3) | C28—O4—C25—C26 | −177.4 (3) |
C4—C3—C7—C15 | −135.2 (3) | C28—O4—C25—C24 | 1.7 (4) |
C2—C3—C7—C15 | 42.8 (4) | C23—C24—C25—O4 | −176.6 (3) |
O1—C6—C9—C14 | −146.5 (3) | C23—C24—C25—C26 | 2.6 (4) |
C2—C6—C9—C14 | 33.3 (4) | O4—C25—C26—C27 | 177.1 (2) |
O1—C6—C9—C10 | 30.7 (4) | C24—C25—C26—C27 | −2.0 (4) |
C2—C6—C9—C10 | −149.5 (3) | C25—C26—C27—C22 | −0.7 (4) |
C14—C9—C10—C11 | −2.0 (5) | C23—C22—C27—C26 | 2.8 (4) |
C6—C9—C10—C11 | −179.4 (3) | C21—C22—C27—C26 | −177.4 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2···O2i | 0.86 | 2.05 | 2.876 (3) | 162 |
Symmetry code: (i) −x+1, −y+1, −z+1. |
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