(2S)-2-Benzyl-1-[(4R)-4-benzyl-2,2-dimethyl-1,3-oxazolan-3-yl]pent-4-en-1-one

The title compound, C₂₄H₂₉NO₂, is one of the inter­mediates of the potent HIV protease inhibitor Indinavir. The oxazolidine ring adopts an envelope conformation. The orientation of the benzyl groups facilitates C—H...π inter­actions, forming mol­ecular chains along the a axis.

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.038
• wR factor = 0.101
• Data-to-parameter ratio = 7.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.81
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.94 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C23A
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc.

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               2069
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   13.   20.
           From the CIF: _diffrn_reflns_limit_ min hkl  -11.  -13.  -19.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.   13.   22.
           Calculated minimum hkl  -11.  -13.  -22.
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               2069
           Count of symmetry unique reflns         2159
           Completeness (_total/calc)             95.83%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          S

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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

---

Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1990) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

(2S)-2-Benzyl-1-[(4R)-4-benzyl-2,2-dimethyl-1,3-oxazolan-3-yl]pent-4-en-1-one

Crystal data

C24H29NO2	F(000) = 784
Mr = 363.48	Dx = 1.126 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 3930 reflections
a = 10.0061 (12) Å	θ = 2.3–21.2°
b = 11.5146 (14) Å	µ = 0.07 mm^−1
c = 18.602 (2) Å	T = 273 K
V = 2143.3 (4) Å^3	Block, colourless
Z = 4	0.19 × 0.13 × 0.09 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer	1832 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.025
Graphite monochromator	θmax = 25.0°, θmin = 2.1°
ω scans	h = −11→11
10985 measured reflections	k = −13→13
2069 independent reflections	l = −19→20

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.101	w = 1/[σ^2(Fo^2) + (0.0558P)^2 + 0.202P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max < 0.001
2069 reflections	Δρmax = 0.11 e Å^−3
265 parameters	Δρmin = −0.18 e Å^−3
4 restraints	Absolute structure: Flack (1983), 1532 Friedels pairs
Primary atom site location: structure-invariant direct methods

Special details

Experimental. ¹H NMR (CDCl₃): δ 1.55 (s, 3H), 1.65 (s, 3H), 1.89 (d, 1H, J = 12.8 Hz), 2.20–2.60 (m, 3H), 2.75 (dd, 1H, J = 4.5, 12.8 Hz), 2.85 (m, 1H), 3.20 (dd, 1H, J = 9.8, 12.8 Hz), 3.61–3.75 (m, 1H), 3.85 (m, 1H), 5.14 (dd, 2H, J = 8.6, 128 Hz), 5.80 (m, 1H), 7.01 (d, 2H, J = 6.8 Hz), 7.11–7.32 (m, 8H).

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1	0.53561 (18)	0.73286 (14)	0.79416 (9)	0.0686 (5)
O2	0.70312 (18)	0.80858 (14)	0.99131 (9)	0.0685 (5)
N1	0.61033 (17)	0.84793 (14)	0.88289 (10)	0.0482 (4)
C1	0.6490 (2)	0.75085 (19)	0.93062 (13)	0.0586 (6)
C2	0.6435 (3)	0.9197 (2)	0.99535 (13)	0.0654 (7)
H2A	0.6965	0.9720	1.0247	0.079*
H2B	0.5539	0.9151	1.0151	0.079*
C3	0.6408 (2)	0.95905 (18)	0.91781 (12)	0.0497 (5)
H3	0.5684	1.0150	0.9099	0.060*
C4	0.7741 (2)	1.0089 (2)	0.89280 (15)	0.0562 (6)
H4A	0.8456	0.9581	0.9085	0.067*
H4B	0.7754	1.0111	0.8407	0.067*
C5	0.7989 (2)	1.12866 (19)	0.92122 (13)	0.0546 (6)
C6	0.7340 (2)	1.22289 (19)	0.89251 (15)	0.0626 (6)
H6	0.6768	1.2121	0.8536	0.075*
C7	0.7513 (3)	1.3327 (2)	0.91975 (17)	0.0767 (8)
H7	0.7047	1.3949	0.9000	0.092*
C8	0.8366 (4)	1.3506 (2)	0.97577 (18)	0.0910 (10)
H8	0.8494	1.4249	0.9941	0.109*
C9	0.9025 (4)	1.2591 (3)	1.0044 (2)	0.1195 (14)
H9	0.9601	1.2705	1.0430	0.143*
C10	0.8851 (4)	1.1494 (2)	0.9770 (2)	0.0986 (11)
H10	0.9330	1.0879	0.9966	0.118*
C11	0.5534 (2)	0.83061 (18)	0.81805 (13)	0.0520 (5)
C12	0.5063 (2)	0.9344 (2)	0.77493 (13)	0.0573 (6)
H12	0.5379	1.0060	0.7979	0.069*
C13	0.5603 (3)	0.9283 (3)	0.69837 (14)	0.0676 (7)
H13A	0.5399	0.8525	0.6784	0.081*
H13B	0.5151	0.9861	0.6692	0.081*
C14	0.7080 (3)	0.9483 (2)	0.69401 (14)	0.0626 (6)
C15	0.7591 (3)	1.0588 (3)	0.69392 (15)	0.0723 (7)
H15	0.7005	1.1215	0.6946	0.087*
C16	0.8934 (4)	1.0795 (4)	0.69289 (19)	0.0982 (11)
H16	0.9259	1.1551	0.6925	0.118*
C17	0.9789 (4)	0.9873 (5)	0.6924 (2)	0.1218 (15)
H17	1.0706	1.0004	0.6929	0.146*
C18	0.9319 (4)	0.8770 (5)	0.6912 (3)	0.1350 (17)
H18	0.9910	0.8147	0.6896	0.162*
C19	0.7955 (4)	0.8576 (3)	0.6924 (2)	0.1001 (10)
H19	0.7632	0.7819	0.6921	0.120*
C20	0.7597 (3)	0.6792 (2)	0.89876 (18)	0.0832 (9)
H20A	0.7915	0.6248	0.9340	0.125*
H20B	0.8316	0.7292	0.8843	0.125*
H20C	0.7266	0.6378	0.8577	0.125*
C21	0.5285 (3)	0.6798 (2)	0.95281 (17)	0.0855 (9)
H21A	0.4634	0.7296	0.9748	0.128*
H21B	0.5555	0.6211	0.9865	0.128*
H21C	0.4901	0.6435	0.9112	0.128*
C22	0.3524 (3)	0.9341 (3)	0.77338 (15)	0.0768 (8)
H22A	0.3232	1.0043	0.7492	0.092*
H22B	0.3237	0.8690	0.7441	0.092*
C23	0.2799 (8)	0.9268 (8)	0.8450 (4)	0.078 (3)	0.578 (14)
H23	0.2969	0.8633	0.8745	0.093*	0.578 (14)
C24	0.1974 (10)	1.0030 (10)	0.8666 (6)	0.120 (4)	0.578 (14)
H24A	0.1787	1.0673	0.8381	0.144*	0.578 (14)
H24B	0.1556	0.9945	0.9110	0.144*	0.578 (14)
C23A	0.2993 (10)	0.9857 (12)	0.8426 (5)	0.085 (4)	0.422 (14)
H23A	0.3208	1.0600	0.8583	0.102*	0.422 (14)
C24A	0.223 (2)	0.9184 (14)	0.8768 (8)	0.146 (7)	0.422 (14)
H24C	0.2048	0.8447	0.8589	0.175*	0.422 (14)
H24D	0.1857	0.9424	0.9201	0.175*	0.422 (14)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0831 (12)	0.0529 (9)	0.0699 (11)	−0.0158 (9)	−0.0081 (9)	−0.0130 (8)
O2	0.0807 (11)	0.0639 (10)	0.0609 (11)	0.0000 (9)	−0.0163 (9)	0.0069 (8)
N1	0.0515 (10)	0.0421 (9)	0.0509 (11)	−0.0014 (8)	−0.0021 (8)	−0.0023 (8)
C1	0.0644 (13)	0.0494 (12)	0.0620 (15)	−0.0009 (11)	−0.0053 (13)	0.0046 (11)
C2	0.0751 (15)	0.0658 (15)	0.0555 (16)	−0.0013 (14)	−0.0032 (13)	−0.0048 (12)
C3	0.0526 (12)	0.0473 (11)	0.0491 (14)	0.0037 (10)	−0.0041 (10)	−0.0069 (10)
C4	0.0550 (14)	0.0534 (12)	0.0601 (16)	0.0000 (10)	−0.0035 (11)	−0.0084 (11)
C5	0.0548 (12)	0.0519 (12)	0.0570 (14)	−0.0051 (10)	−0.0080 (12)	−0.0022 (10)
C6	0.0686 (15)	0.0551 (12)	0.0642 (16)	−0.0087 (11)	−0.0159 (13)	0.0036 (12)
C7	0.0873 (18)	0.0526 (13)	0.090 (2)	−0.0048 (13)	−0.0182 (17)	0.0082 (13)
C8	0.120 (3)	0.0523 (15)	0.100 (2)	−0.0141 (16)	−0.026 (2)	−0.0071 (16)
C9	0.157 (3)	0.0738 (18)	0.127 (3)	−0.012 (2)	−0.088 (3)	−0.0119 (18)
C10	0.114 (2)	0.0596 (16)	0.122 (3)	0.0034 (16)	−0.066 (2)	−0.0003 (17)
C11	0.0484 (11)	0.0545 (13)	0.0531 (14)	−0.0071 (10)	−0.0003 (10)	−0.0056 (11)
C12	0.0567 (13)	0.0606 (13)	0.0548 (15)	−0.0030 (11)	−0.0104 (11)	−0.0028 (11)
C13	0.0749 (17)	0.0763 (16)	0.0515 (16)	−0.0054 (14)	−0.0096 (12)	0.0007 (13)
C14	0.0668 (15)	0.0740 (16)	0.0470 (15)	0.0021 (13)	0.0009 (11)	0.0023 (12)
C15	0.0745 (18)	0.0820 (17)	0.0604 (18)	−0.0042 (15)	−0.0009 (13)	0.0048 (14)
C16	0.083 (2)	0.130 (3)	0.081 (2)	−0.030 (2)	0.0013 (17)	0.016 (2)
C17	0.064 (2)	0.180 (4)	0.122 (3)	−0.008 (3)	0.011 (2)	0.038 (3)
C18	0.092 (3)	0.152 (4)	0.161 (4)	0.038 (3)	0.036 (3)	0.044 (4)
C19	0.098 (2)	0.089 (2)	0.114 (3)	0.0113 (19)	0.027 (2)	0.011 (2)
C20	0.0876 (19)	0.0590 (14)	0.103 (2)	0.0194 (14)	−0.0152 (18)	−0.0024 (15)
C21	0.0934 (19)	0.0775 (18)	0.086 (2)	−0.0248 (16)	−0.0024 (17)	0.0197 (16)
C22	0.0588 (14)	0.105 (2)	0.0667 (17)	0.0108 (16)	−0.0122 (13)	−0.0055 (16)
C23	0.058 (4)	0.101 (6)	0.073 (5)	−0.012 (4)	0.003 (3)	−0.010 (4)
C24	0.104 (6)	0.147 (8)	0.107 (6)	0.024 (6)	0.026 (4)	−0.005 (6)
C23A	0.049 (5)	0.099 (8)	0.108 (7)	−0.004 (6)	−0.008 (4)	−0.014 (7)
C24A	0.145 (13)	0.178 (15)	0.114 (10)	−0.017 (13)	0.056 (9)	0.029 (10)

Geometric parameters (Å, º)

O1—C11	1.223 (3)	C13—H13A	0.9700
O2—C2	1.414 (3)	C13—H13B	0.9700
O2—C1	1.418 (3)	C14—C19	1.364 (4)
N1—C11	1.349 (3)	C14—C15	1.370 (4)
N1—C3	1.467 (3)	C15—C16	1.365 (4)
N1—C1	1.479 (3)	C15—H15	0.9300
C1—C20	1.503 (4)	C16—C17	1.363 (6)
C1—C21	1.515 (4)	C16—H16	0.9300
C2—C3	1.512 (3)	C17—C18	1.355 (6)
C2—H2A	0.9700	C17—H17	0.9300
C2—H2B	0.9700	C18—C19	1.383 (6)
C3—C4	1.525 (3)	C18—H18	0.9300
C3—H3	0.9800	C19—H19	0.9300
C4—C5	1.498 (3)	C20—H20A	0.9600
C4—H4A	0.9700	C20—H20B	0.9600
C4—H4B	0.9700	C20—H20C	0.9600
C5—C10	1.370 (4)	C21—H21A	0.9600
C5—C6	1.373 (3)	C21—H21B	0.9600
C6—C7	1.373 (3)	C21—H21C	0.9600
C6—H6	0.9300	C22—C23A	1.513 (8)
C7—C8	1.363 (4)	C22—C23	1.519 (7)
C7—H7	0.9300	C22—H22A	0.9700
C8—C9	1.353 (5)	C22—H22B	0.9700
C8—H8	0.9300	C23—C24	1.270 (8)
C9—C10	1.373 (4)	C23—H23	0.9300
C9—H9	0.9300	C24—H24A	0.9300
C10—H10	0.9300	C24—H24B	0.9300
C11—C12	1.515 (3)	C23A—C24A	1.259 (10)
C12—C13	1.525 (4)	C23A—H23A	0.9300
C12—C22	1.540 (3)	C24A—H24C	0.9300
C12—H12	0.9800	C24A—H24D	0.9300
C13—C14	1.498 (4)
C2—O2—C1	107.79 (18)	C14—C13—H13A	109.0
C11—N1—C3	127.79 (17)	C12—C13—H13A	109.0
C11—N1—C1	122.39 (17)	C14—C13—H13B	109.0
C3—N1—C1	109.81 (16)	C12—C13—H13B	109.0
O2—C1—N1	102.92 (16)	H13A—C13—H13B	107.8
O2—C1—C20	106.9 (2)	C19—C14—C15	118.1 (3)
N1—C1—C20	111.8 (2)	C19—C14—C13	121.1 (3)
O2—C1—C21	109.9 (2)	C15—C14—C13	120.7 (3)
N1—C1—C21	111.3 (2)	C16—C15—C14	122.0 (3)
C20—C1—C21	113.4 (2)	C16—C15—H15	119.0
O2—C2—C3	103.17 (19)	C14—C15—H15	119.0
O2—C2—H2A	111.1	C17—C16—C15	118.8 (4)
C3—C2—H2A	111.1	C17—C16—H16	120.6
O2—C2—H2B	111.1	C15—C16—H16	120.6
C3—C2—H2B	111.1	C18—C17—C16	120.8 (4)
H2A—C2—H2B	109.1	C18—C17—H17	119.6
N1—C3—C2	99.49 (17)	C16—C17—H17	119.6
N1—C3—C4	112.01 (18)	C17—C18—C19	119.5 (4)
C2—C3—C4	112.9 (2)	C17—C18—H18	120.2
N1—C3—H3	110.7	C19—C18—H18	120.2
C2—C3—H3	110.7	C14—C19—C18	120.7 (4)
C4—C3—H3	110.7	C14—C19—H19	119.6
C5—C4—C3	112.6 (2)	C18—C19—H19	119.6
C5—C4—H4A	109.1	C1—C20—H20A	109.5
C3—C4—H4A	109.1	C1—C20—H20B	109.5
C5—C4—H4B	109.1	H20A—C20—H20B	109.5
C3—C4—H4B	109.1	C1—C20—H20C	109.5
H4A—C4—H4B	107.8	H20A—C20—H20C	109.5
C10—C5—C6	117.0 (2)	H20B—C20—H20C	109.5
C10—C5—C4	122.2 (2)	C1—C21—H21A	109.5
C6—C5—C4	120.8 (2)	C1—C21—H21B	109.5
C5—C6—C7	121.6 (2)	H21A—C21—H21B	109.5
C5—C6—H6	119.2	C1—C21—H21C	109.5
C7—C6—H6	119.2	H21A—C21—H21C	109.5
C8—C7—C6	120.0 (3)	H21B—C21—H21C	109.5
C8—C7—H7	120.0	C23A—C22—C12	109.5 (5)
C6—C7—H7	120.0	C23—C22—C12	117.5 (4)
C9—C8—C7	119.2 (3)	C23A—C22—H22A	87.8
C9—C8—H8	120.4	C23—C22—H22A	107.9
C7—C8—H8	120.4	C12—C22—H22A	107.9
C8—C9—C10	120.6 (3)	C23A—C22—H22B	132.6
C8—C9—H9	119.7	C23—C22—H22B	107.9
C10—C9—H9	119.7	C12—C22—H22B	107.9
C5—C10—C9	121.4 (3)	H22A—C22—H22B	107.2
C5—C10—H10	119.3	C24—C23—C22	123.4 (11)
C9—C10—H10	119.3	C24—C23—H23	118.3
O1—C11—N1	121.5 (2)	C22—C23—H23	118.3
O1—C11—C12	119.3 (2)	C23—C24—H24A	120.0
N1—C11—C12	119.22 (18)	C23—C24—H24B	120.0
C11—C12—C13	110.4 (2)	H24A—C24—H24B	120.0
C11—C12—C22	108.6 (2)	C24A—C23A—C22	113.7 (15)
C13—C12—C22	109.7 (2)	C24A—C23A—H23A	123.2
C11—C12—H12	109.4	C22—C23A—H23A	123.2
C13—C12—H12	109.4	C23A—C24A—H24C	120.0
C22—C12—H12	109.4	C23A—C24A—H24D	120.0
C14—C13—C12	113.1 (2)	H24C—C24A—H24D	120.0
C2—O2—C1—N1	26.5 (2)	C3—N1—C11—O1	178.5 (2)
C2—O2—C1—C20	144.3 (2)	C1—N1—C11—O1	−2.9 (3)
C2—O2—C1—C21	−92.2 (2)	C3—N1—C11—C12	−3.5 (3)
C11—N1—C1—O2	−179.85 (18)	C1—N1—C11—C12	175.0 (2)
C3—N1—C1—O2	−1.1 (2)	O1—C11—C12—C13	−52.3 (3)
C11—N1—C1—C20	65.8 (3)	N1—C11—C12—C13	129.7 (2)
C3—N1—C1—C20	−115.4 (2)	O1—C11—C12—C22	68.0 (3)
C11—N1—C1—C21	−62.2 (3)	N1—C11—C12—C22	−110.1 (2)
C3—N1—C1—C21	116.6 (2)	C11—C12—C13—C14	−70.1 (3)
C1—O2—C2—C3	−41.4 (2)	C22—C12—C13—C14	170.3 (2)
C11—N1—C3—C2	156.6 (2)	C12—C13—C14—C19	95.8 (3)
C1—N1—C3—C2	−22.1 (2)	C12—C13—C14—C15	−82.0 (3)
C11—N1—C3—C4	−83.9 (3)	C19—C14—C15—C16	−0.6 (5)
C1—N1—C3—C4	97.4 (2)	C13—C14—C15—C16	177.3 (3)
O2—C2—C3—N1	37.4 (2)	C14—C15—C16—C17	−0.4 (6)
O2—C2—C3—C4	−81.5 (2)	C15—C16—C17—C18	1.6 (7)
N1—C3—C4—C5	173.19 (19)	C16—C17—C18—C19	−1.7 (8)
C2—C3—C4—C5	−75.5 (2)	C15—C14—C19—C18	0.4 (6)
C3—C4—C5—C10	103.4 (3)	C13—C14—C19—C18	−177.4 (4)
C3—C4—C5—C6	−75.8 (3)	C17—C18—C19—C14	0.7 (8)
C10—C5—C6—C7	−2.0 (4)	C11—C12—C22—C23A	81.1 (6)
C4—C5—C6—C7	177.3 (3)	C13—C12—C22—C23A	−158.2 (6)
C5—C6—C7—C8	1.3 (5)	C11—C12—C22—C23	53.0 (5)
C6—C7—C8—C9	−0.6 (5)	C13—C12—C22—C23	173.6 (5)
C7—C8—C9—C10	0.8 (7)	C23A—C22—C23—C24	42.7 (13)
C6—C5—C10—C9	2.1 (5)	C12—C22—C23—C24	121.6 (10)
C4—C5—C10—C9	−177.2 (4)	C23—C22—C23A—C24A	−9.9 (13)
C8—C9—C10—C5	−1.5 (7)	C12—C22—C23A—C24A	−122.4 (14)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C13—H13A···O1	0.97	2.56	2.881 (4)	100
C20—H20C···O1	0.96	2.50	3.032 (4)	115
C21—H21C···O1	0.96	2.45	3.015 (4)	117
C4—H4B···Cg1	0.97	2.88	3.815 (2)	163
C2—H2A···Cg1^i	0.97	3.23	3.896 (2)	128

Symmetry code: (i) −x+3/2, −y+2, z+1/2.